Information card for entry 7038751

Structure parameters

• Formula: C51.66 H71.8 Cl2 Fe N9.17 O8.83
• Calculated formula: C51.66 H71.81 Cl2 Fe N9.17 O8.83
• 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: 21.3124 ± 0.0016 Å
• b: 11.3534 ± 0.0007 Å
• c: 22.9705 ± 0.0018 Å
• α: 90°
• β: 99.571 ± 0.002°
• γ: 90°
• Cell volume: 5480.8 ± 0.7 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: 0.1584
• Residual factor for significantly intense reflections: 0.0792
• Weighted residual factors for significantly intense reflections: 0.1999
• Weighted residual factors for all reflections included in the refinement: 0.247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No