Information card for entry 7720362

Structure parameters

• Formula: C18 H40 Br12 N4 Sb2
• Calculated formula: C18 H40 Br12 N4 Sb2
• 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: 9.0171 ± 0.0003 Å
• b: 14.1829 ± 0.0003 Å
• c: 15.7288 ± 0.0003 Å
• α: 104.693 ± 0.0018°
• β: 92.663 ± 0.002°
• γ: 106.224 ± 0.002°
• Cell volume: 1853.31 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1304
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No