Information card for entry 7043134

Structure parameters

• Formula: C48 H63 B2 F8 Fe N9
• Calculated formula: C48 H63 B2 F8 Fe N9
• 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: 12.6436 ± 0.0016 Å
• b: 12.6436 ± 0.0016 Å
• c: 28.035 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3881.3 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0922
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1818
• Weighted residual factors for all reflections included in the refinement: 0.1982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No