Information card for entry 7038747

Structure parameters

• Formula: C48 H63 Cl2 Fe N9 O8
• Calculated formula: C48 H63 Cl2 Fe N9 O7.96
• 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: 12.7151 ± 0.0018 Å
• b: 12.7151 ± 0.0018 Å
• c: 28.077 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 3931.2 ± 1 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: 0.0527
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1381
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No