Principles of crystal packing and intermolecular motifs for Ph3XSnXPh3, X⊕=⊕C, Si, Ge, Sn

Ali, Basem F.; Dance, Ian G.; Scudder, Marcia L.; Craig, Don

doi:10.1039/b103381f

Cited by 5 publications

(5 citation statements)

References 33 publications

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“…It should be noted that th pound was obtained in very low yield, meaning that no physical or spectroscop could be recorded, but the structure obtained shows some interesting features. Only a few symmetrical trisulfanes appear to have been crystallographically terised before (Figure 2), and a summary of the key geometric parameters (Table 1) that both the S-S bond length and angles at sulfur in compound 5 are in good agr with the previously reported structures of 6-12 [9][10][11][12][13][14][15]. Only a few symmetrical trisulfanes appear to have been crystallographically characterised before (Figure 2), and a summary of the key geometric parameters (Table 1) shows that both the S-S bond length and angles at sulfur in compound 5 are in good agreement with the previously reported structures of 6-12 [9][10][11][12][13][14][15].…”

Section: Resultssupporting

confidence: 72%

2,2′-Trisulfanediyldibenzoyl Chloride

Aitken,

Campbell,

Fletcher

et al. 2023

Molbank

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The X-ray structure of the title compound, formed at low conversion in the reaction of thiosalicylic acid with thionyl chloride, has been determined. The acid chloride groups are oriented to permit an attractive non-bonding O…S interaction. Mechanisms are suggested for the formation of this unexpected product. 1H and 13C NMR data are also reported for the first time for the major reaction product, 2-mercaptobenzoyl chloride.

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Section: Resultssupporting

confidence: 72%

2,2′-Trisulfanediyldibenzoyl Chloride

Aitken,

Campbell,

Fletcher

et al. 2023

Molbank

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“…8 The final wR(F 2 ) was 0.085 (all data) and R(|F|) = 0.035 for 571 reflections with I 4 2s(I). The maximal and minimal residual electron density was +0.25/À0.42 e/10 6 pm 3 . The Flack parameter of 0.04 (8) was essentially zero within the standard deviation, indicating the correct polarity for the structure model.w IR, Raman and UV spectra IR spectra were recorded at ambient temperature from a KBr pellet in the spectral range 4000-500 cm À1 and from a CsI pellet in the range 600-200 cm À1 with a Bruker IFS 113v spectrometer.…”

Section: Crystal Structure Analysismentioning

confidence: 93%

“…Due to Kasha's rule 38 we then expect vibronic relaxation to the lowest excited triplet state. Phosphorescence from 1 3 A in the region around 674 nm amplifies the color impression of red C 6 S 8 . In the transitions to 4 1 B and 4 1 A the antibonding s-orbital of the S-S bond is populated.…”

Section: Vibrational Analysismentioning

confidence: 98%

“…A look in the literature reveals that similar polymorphism has been reported for some other molecules composed of sulfur and carbon, too. [2][3][4][5] Especially interesting in connection with this publication is the work of Mastryukov et al 4 who theoretically investigated the planarity and non-planarity of thiantrene-like molecules in molecular mechanics (MM3) and ab initio (HF/3-21G*) studies. Thianthrenes as well as the title compound possess the same central 1,4-dithiine ring as a structural unit and we will show in the following that the floppiness of this unit can be regarded as the origin of the unexpected polymorphism.…”

Section: Introductionmentioning

confidence: 99%

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Bent and planar molecules in polymorphs of the tricyclic carbon sulfide C6S8

et al. 2005

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The binary sulfur-carbon compound C 6 S 8 (3H,7H-bis [1,2]dithiolo[3,4-b:3 0 ,4 0 -e][1,4]dithiine-3,7-dithione) was synthesized and characterized in 1993 by Rauchfuss et al. The crystal structure determination (monoclinic, space group P2 1 /c) revealed an essentially planar molecular shape (a-C 6 S 8 ). Repeating the synthetic procedure of Rauchfuss we obtained red crystals of C 6 S 8 in a second crystallographic form (b-C 6 S 8 , tetragonal, space group P 42 1 c). Additionally, the formation of a black, insoluble, amorphous sulfur-carbon polymer with the tentative formula (C 6 S 8 ) n was observed. The molecules in b-C 6 S 8 are angled along the S-S axis of the central 1,4-dithiine ring. The dihedral angle between the two planar C 3 S 5 moieties is 1331. The molecular geometry, IR, Raman and UV spectra of C 6 S 8 are analyzed theoretically at the B3LYP/cc-pVTZ level and are compared with experimental data. Assignments of vibrations and electronic transitions are made. A C 2 symmetric, bent molecular structure is found for C 6 S 8 , in agreement with the crystal structure of the b-form, which is only a few kJ mol À1 more stable than the planar structure found in the a-C 6 S 8 polymorph. C 6 S 8 is a rare example of a substituted 1,4-dithiine that is structurally characterized in both the planar and bent forms. Scheme 1 The conversion of b-H 2 C 3 S 5 into C 6 S 8 (1) as described by Rauchfuss et al. 1

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“…The recurrence of this motif with similar characteristics in various crystal structures is evidence that it is a significant factor in crystal packing and not a consequence of other factors. Such supramolecular motifs were recognized in the crystal structures of sulphanes containing XPh 3 groups [46]. There are also some intramolecular occurrences of these S···Ph interactions.…”

Section: Crystal Packing and Crystal Supramolecularitymentioning

confidence: 97%

(π)C—H···S, (allyl)C—H···C(π) and π···π intermolecular interactions: synthesis, characterization, and crystal structure of 2,2′-bipyridine bis(diallyldithiocarbamato)zinc(II)

et al. 2006

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A mixed-ligand Zn(II) complex formulated as [Zn(aldtc) 2 (bipy)] (aldtc = diallyldithiocarbamate; bipy = 2,2 -bipyridine) was synthesized and characterized by IR, 1 H and 13 C NMR spectral measurements and Xray crystallography. The crystal structure of this complex indicates that Zn has a distorted octahedral geometry. The Zn-N distances are invariant (2.168(2) Å), while those of the Zn-S are slightly different (2.5408(9) and 2.5440(9) Å). The N-Zn-N, S-Zn-S and N-Zn-S bond angles are in the range 75.35(13)-99.75(7) • , 70.48(3)-161.02(5) • and 95.26(7)-160.32(7) • , respectively. The crystal packing of the complex shows different motifs of supramolecularity resulting from both hydrophilic ((π )C-H···S) and hydrophobic ((allyl)C-H···C(π )) intermolecular interactions. These interactions result in a chain arrangement of molecules along crystallographic c axis and the chains are further connected via π ···π stacking along with ((π )C-H···S along b axis leading to an overall crystal packing that can be regarded as layers of complexes along bc plane, which are held

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Principles of crystal packing and intermolecular motifs for Ph3XSnXPh3, X⊕=⊕C, Si, Ge, Sn

Cited by 5 publications

References 33 publications

2,2′-Trisulfanediyldibenzoyl Chloride

2,2′-Trisulfanediyldibenzoyl Chloride

Bent and planar molecules in polymorphs of the tricyclic carbon sulfide C6S8

(π)C—H···S, (allyl)C—H···C(π) and π···π intermolecular interactions: synthesis, characterization, and crystal structure of 2,2′-bipyridine bis(diallyldithiocarbamato)zinc(II)

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