Information card for entry 7712064

Structure parameters

• Formula: C9 I3 N
• Calculated formula: C9 I3 N
• 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: 10.2423 ± 0.0012 Å
• b: 10.2423 ± 0.0012 Å
• c: 12.5442 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 1139.6 ± 0.2 ų
• Cell temperature: 330 ± 2 K
• Ambient diffraction temperature: 330 ± 2 K
• Number of distinct elements: 3
• Space group number: 166
• Hermann-Mauguin space group symbol: R -3 m :H
• Hall space group symbol: -R 3 2"
• Residual factor for all reflections: 0.1414
• Residual factor for significantly intense reflections: 0.1211
• Weighted residual factors for significantly intense reflections: 0.2973
• Weighted residual factors for all reflections included in the refinement: 0.3265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No