Information card for entry 4000245

Structure parameters

• Formula: C30 H27 I11.5 S6
• Calculated formula: C30 H27 I11.5 S6
• SMILES: CSc1cc(SC)c2c3c1ccc1c3c(cc2)c(cc1SC)SC.I[I-]I.II.II.II
• Authors of publication: Stephen Lee; Banglin Chen; Daniel C. Fredrickson; Francis J. DiSalvo; Emil Lobkovsky; Judith A. Adams
• Journal of publication: Chemistry of Materials
• Year of publication: 2003
• a: 10.845 ± 0.002 Å
• b: 12.758 ± 0.002 Å
• c: 17.66 ± 0.003 Å
• α: 107.217 ± 0.006°
• β: 95.966 ± 0.006°
• γ: 94.088 ± 0.006°
• Cell volume: 2307.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1308
• Weighted residual factors for all reflections included in the refinement: 0.1431
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No