Information card for entry 2005846

Structure parameters

• Chemical name: hexakis[mercaptomethyl]benzene
• Formula: C12 H18 S6
• Calculated formula: C12 H18 S6
• SMILES: SCc1c(CS)c(CS)c(c(c1CS)CS)CS
• Title of publication: Hexakis(mercaptomethyl)benzene: a Structure Possessing Well Ordered Homodromic [SH···S]~6~ Interactions
• Authors of publication: Mallinson, P. R.; MacNicol, D. D.; McCormack, K. L.; Yufit, D. S.; Gall, J. H.; Henderson, R. K.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1997
• Journal volume: 53
• Journal issue: 1
• Pages of publication: 90 - 92
• a: 16.088 ± 0.002 Å
• b: 16.088 ± 0.002 Å
• c: 5.197 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1164.9 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 3
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1663
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections: 0.123
• Weighted residual factors for significantly intense reflections: 0.104
• Goodness-of-fit parameter for all reflections: 0.847
• Goodness-of-fit parameter for significantly intense reflections: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No