Information card for entry 7709685

Structure parameters

• Formula: C39 H66 Bi2 Cl9 N3
• Calculated formula: C39 H66 Bi2 Cl9 N3
• SMILES: [Bi]12([Cl][Bi]([Cl]1)([Cl]2)(Cl)(Cl)Cl)(Cl)(Cl)Cl.[N+](Cc1ccccc1)(CC)(CC)CC.[N+](Cc1ccccc1)(CC)(CC)CC.[N+](Cc1ccccc1)(CC)(CC)CC
• Title of publication: Symmetry breaking of A3M2X9-type perovskite derivatives induced by polar quaternary ammonium cations: achieving efficient nonlinear optical properties
• Authors of publication: Wu, Jia-Jing; Guo, Yue; Yao, Wen-Dong; Liu, Wen-Long; Guo, Sheng-Ping
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 12.8858 ± 0.001 Å
• b: 22.887 ± 0.0017 Å
• c: 17.1739 ± 0.0012 Å
• α: 90°
• β: 92.581 ± 0.002°
• γ: 90°
• Cell volume: 5059.7 ± 0.6 ų
• Cell temperature: 273.15 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.0502
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No