Information card for entry 7046542

Structure parameters

• Formula: C32 H44 Br4 Cl4 N4 Ni4 O8
• Calculated formula: C32 H44 Br4 Cl4 N4 Ni4 O8
• Title of publication: Evaluating the component contribution to the nonlinear optical performances using stable [Ni4O4] cuboidal clusters as models
• Authors of publication: Hao, Zhi-Min; Chao, Meng-Yao; Liu, Yan; Song, Ying-Lin; Yang, Junyi; Ding, lifeng; Zhang, Wen-Hua; Lang, Jian-Ping
• Journal of publication: Dalton Transactions
• Year of publication: 2018
• a: 16.899 ± 0.003 Å
• b: 16.899 ± 0.003 Å
• c: 32.661 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9327 ± 3 ų
• Cell temperature: 277 ± 2 K
• Ambient diffraction temperature: 277 ± 2 K
• Number of distinct elements: 7
• Space group number: 142
• Hermann-Mauguin space group symbol: I 41/a c d
• Hall space group symbol: -I 4bd 2c
• Residual factor for all reflections: 0.0962
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2849
• Weighted residual factors for all reflections included in the refinement: 0.3057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No