Information card for entry 7711076

Structure parameters

• Formula: C9 H27 I9 S3 Sb2
• Calculated formula: C9 H27 I9 S3 Sb2
• SMILES: [Sb]12(I)([I][Sb]([I]1)([I]2)(I)(I)I)(I)I.C[S+](C)C.C[S+](C)C.C[S+](C)C
• Title of publication: [SMe3]2[Bi2Ag2I10], a silver iodido bismuthate with an unusually small band gap
• Authors of publication: Möbs, Jakob; Pan, Sudip; Tonner-Zech, Ralf; Heine, Johanna
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 22.0808 ± 0.0008 Å
• b: 9.694 ± 0.0002 Å
• c: 16.2226 ± 0.0006 Å
• α: 90°
• β: 99.086 ± 0.003°
• γ: 90°
• Cell volume: 3428.9 ± 0.19 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0795
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No