Information card for entry 7720363

Structure parameters

• Formula: C18 H44 Bi Br12 N4 O2 Sb
• Calculated formula: C18 H44 Bi Br12 N4 O2 Sb
• Title of publication: Tailoring In-Gap States for Optimizing the Band Gap in Mixed-Valent Bromometallates, Towards Lead-Free Photovoltaics
• Authors of publication: Shestimerova, Tatiana Alekseevna; Klykova, Angelina P.; Medved'ko, Alexey; Khrustalev, Victor N.; Bykov, Michael A.; Pankratov, Denis A.; Presniakov, Igor A.; Kuznetsov, Alexey N.; Vatsadze, Sergey Z.; Shevelkov, Andrei V.
• Journal of publication: Dalton Transactions
• Year of publication: 2026
• a: 15.3442 ± 0.0002 Å
• b: 9.77582 ± 0.00017 Å
• c: 13.11027 ± 0.00018 Å
• α: 90°
• β: 90.5767 ± 0.0013°
• γ: 90°
• Cell volume: 1966.47 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0724
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.1818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No