Information card for entry 2200134

Structure parameters

• Formula: C10 H20 I3 N2 S2
• Calculated formula: C10 H20 I3 N2 S2
• SMILES: I[I-]I.S1SC(C2[NH2+]CCN2CC1(C)C)(C)C
• Title of publication: 6,6,9,9-Tetramethyl-1,2,5,6,9,9a-hexahydroimidazo[2,1-<i>d</i>][1,2,5]dithiazepin-1-ium triiodide
• Authors of publication: Hambley, Trevor W.; Jackson, Timothy W.; Kojima, Masaharu; Knott, Robert. B.; Lambrecht, Richard M.; Turner, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 4
• Pages of publication: o315 - o317
• a: 8.3334 ± 0.0009 Å
• b: 8.08 ± 0.002 Å
• c: 27.274 ± 0.006 Å
• α: 90°
• β: 93.57 ± 0.01°
• γ: 90°
• Cell volume: 1832.9 ± 0.6 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 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: 0.0921
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections: 0.0377
• Weighted residual factors for all reflections included in the refinement: 0.0332
• Goodness-of-fit parameter for all reflections: 1.6
• Goodness-of-fit parameter for all reflections included in the refinement: 1.857
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes