Information card for entry 7009871

Structure parameters

• Formula: C3 H12 I10 N6 S3
• Calculated formula: C3 H12 I10 N6 S3
• SMILES: [I-].ISC(=[NH2+])N.ISC(=[NH2+])N.II.[I-].ISC(=[NH2+])N.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: 8.84 ± 0.001 Å
• b: 11.215 ± 0.002 Å
• c: 15.454 ± 0.002 Å
• α: 70.95 ± 0.01°
• β: 85.29 ± 0.01°
• γ: 74.08 ± 0.02°
• Cell volume: 1392.6 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0776
• Weighted residual factors for all reflections included in the refinement: 0.0821
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No