Information card for entry 7712065

Structure parameters

• Formula: C7 H16 Br3 N3
• Calculated formula: C1.4 H3.2 Br0.6 N0.6
• 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: 16.767 ± 0.008 Å
• b: 9.909 ± 0.004 Å
• c: 15.52 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2579 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No