Information card for entry 7712063

Structure parameters

• Formula: C30 Br12 N4
• Calculated formula: C30 Br12 N4
• Title of publication: Two metal-free perovskite molecules with different 3D frameworks show reversible phase transition, dielectric anomaly and SHG effect.
• Authors of publication: Zhang, Haina; You, Xiuli; Zhang, Mengxia; Guo, Wenjing; Wei, Zhenhong; Cai, Hu
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2023
• Journal volume: 52
• Journal issue: 6
• Pages of publication: 1753 - 1760
• a: 9.875 ± 0.0002 Å
• b: 9.875 ± 0.0002 Å
• c: 15.917 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1344.21 ± 0.06 ų
• Cell temperature: 372.98 ± 0.1 K
• Ambient diffraction temperature: 372.98 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 194
• Hermann-Mauguin space group symbol: P 63/m m c
• Hall space group symbol: -P 6c 2c
• Residual factor for all reflections: 0.1316
• Residual factor for significantly intense reflections: 0.1272
• Weighted residual factors for significantly intense reflections: 0.4095
• Weighted residual factors for all reflections included in the refinement: 0.4182
• Goodness-of-fit parameter for all reflections included in the refinement: 3.719
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No