Information card for entry 4000407

Structure parameters

• Formula: C10 H8 Br0.15 Cl0.85 I0.5 S8
• Calculated formula: C10 H8 Br0.15 Cl0.85 I0.5 S7.995
• SMILES: C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.C1CSC2=C(S1)SC(S2)=C1SC2=C(S1)SCCS2.Cl[I-]Cl
• Journal of publication: Chemistry of Materials
• Year of publication: 2004
• a: 6.634 ± 0.001 Å
• b: 9.783 ± 0.003 Å
• c: 12.926 ± 0.003 Å
• α: 87.2 ± 0.02°
• β: 79 ± 0.02°
• γ: 81.55 ± 0.02°
• Cell volume: 814.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0322
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for all reflections: 0.0695
• Weighted residual factors for significantly intense reflections: 0.0592
• Goodness-of-fit parameter for all reflections: 1.067
• Goodness-of-fit parameter for significantly intense reflections: 1.109
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No