Information card for entry 7043133

Structure parameters

• Formula: C48 H63 B2 F8 Fe N9
• Calculated formula: C48 H63 B2 F8 Fe N9
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].c12C=[N]([C@H](c3ccccc3)C)[Fe]34([n]1ccn2CCCC)([n]1c(C=[N]3[C@H](c2ccccc2)C)n(cc1)CCCC)[n]1c(C=[N]4[C@H](c2ccccc2)C)n(cc1)CCCC
• Title of publication: Polymorphism of chiral iron(II) complex: spin-crossover and ferroelectric properties
• Authors of publication: Han, Wang-Kang; Qin, Long-Fang; Pang, Chun-Yan; Cheng, Cai-Kun; Zhu, Wei; Li, Zhi-Hua; Li, Zaijun; Ren, Xuehong; Gu, Zhi-Guo
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 17.0031 ± 0.0002 Å
• b: 17.0031 ± 0.0002 Å
• c: 17.0031 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4915.69 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No