Information card for entry 7009873

Structure parameters

• Formula: C6 H16 I4 N4 S2
• Calculated formula: C6 H16 I4 N4 S2
• SMILES: [I+]([S]=C(NC)NC)[S]=C(NC)NC.I[I-]I
• Title of publication: Further structural motifs from the reactions of thioamides with diiodine and the interhalogens iodine monobromide and iodine monochloride: an FT-Raman and crystallographic study †
• Authors of publication: Boyle, Philip D.; Christie, Jill; Dyer, Thomas; Godfrey, Stephen M.; Howson, Ian R.; McArthur, Christina; Omar, Bashie; Pritchard, Robin G.; Williams, Gareth Rh.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 18
• Pages of publication: 3106
• a: 14.743 ± 0.003 Å
• b: 16.368 ± 0.002 Å
• c: 15.231 ± 0.002 Å
• α: 90°
• β: 90.29 ± 0.02°
• γ: 90°
• Cell volume: 3675.4 ± 1 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0714
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1246
• Weighted residual factors for all reflections included in the refinement: 0.1354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No