Information card for entry 7038752

Structure parameters

• Formula: C51 H69 Cl2 Fe N9 O9
• Calculated formula: C51 H69 Cl2 Fe N9 O9
• Title of publication: Spin crossover properties of enantiomers, co-enantiomers, racemates, and co-racemates.
• Authors of publication: Qin, Long-Fang; Pang, Chun-Yan; Han, Wang-Kang; Zhang, Feng-Li; Tian, Lei; Gu, Zhi-Guo; Ren, Xuehong; Li, Zaijun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 17
• Pages of publication: 7340 - 7348
• a: 20.1676 ± 0.0009 Å
• b: 11.4224 ± 0.0005 Å
• c: 23.5837 ± 0.0012 Å
• α: 90°
• β: 99.917 ± 0.002°
• γ: 90°
• Cell volume: 5351.6 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1142
• Residual factor for significantly intense reflections: 0.0693
• Weighted residual factors for significantly intense reflections: 0.1917
• Weighted residual factors for all reflections included in the refinement: 0.2292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No