Information card for entry 7714047

Structure parameters

• Common name: 4-methylpyridinium iodobismuthate
• Formula: C18 H24 Bi2 I9 N3
• Calculated formula: C18 H24 Bi2 I9 N3
• SMILES: [Bi]12([I][Bi]([I]1)([I]2)(I)(I)I)(I)(I)I.[nH+]1ccc(cc1)C.c1(cc[nH+]cc1)C.c1c[nH+]ccc1C
• Title of publication: Influence of Crystal Structure and Composition on Optical and Electronic Properties of Pyridinium-based Bismuth Iodide Complexes
• Authors of publication: Abdi, Gisya; Gryl, Marlena; Sławek, Andrzej; Kowalewska, Ewelina; Mazur, Tomasz; Podborska, Agnieszka; Mech, Krzysztof; Zawal, Piotr; Pritam, Anurag; Kmita, Angelika; Alluhaibi, Lulu; Maximenko, Alexey; Chakkooth, Vijayakumar; Szacilowski, Konrad
• Journal of publication: Dalton Transactions
• Year of publication: 2023
• a: 9.2443 ± 0.0001 Å
• b: 10.6401 ± 0.0001 Å
• c: 37.94 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3731.79 ± 0.06 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No