Information card for entry 7720364

Structure parameters

• Formula: C9 H20 Br6 N2
• Calculated formula: C9 H20 Br6 N2
• 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: 8.5678 ± 0.00019 Å
• b: 15.8051 ± 0.0003 Å
• c: 13.6322 ± 0.0003 Å
• α: 90°
• β: 96.1095 ± 0.0019°
• γ: 90°
• Cell volume: 1835.52 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0588
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1598
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.129
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No