Information card for entry 7713638

Structure parameters

• Formula: C9 H21.75 Bi2 I9 S3
• Calculated formula: C9 H21.75 Bi2 I9.0045 S3
• Title of publication: Temperature symmetry breaking and properties of lead-free organic-inorganic hybrids: antimony(III) iodide and bismuth(III) iodide: (S(CH3)3)3[Sb2I9] and (S(CH3)3)3[Bi2I9]
• Authors of publication: Szklarz, Przemyslaw; Gągor, Anna; Jakubas, Ryszard; Medycki, Wojciech; Bator, Grazyna
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 19.0052 ± 0.0004 Å
• b: 33.1993 ± 0.0008 Å
• c: 22.897 ± 0.0006 Å
• α: 90°
• β: 91.878 ± 0.002°
• γ: 90°
• Cell volume: 14439.3 ± 0.6 ų
• Cell temperature: 199.8 ± 0.4 K
• Ambient diffraction temperature: 199.8 ± 0.4 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1004
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No