Information card for entry 7049632

Structure parameters

• Common name: rac-1-3MeCN-153K
• Chemical name: rac-1-3MeCN-153K
• Formula: C52 H47 Cl2 Fe N9 O12
• Calculated formula: C52 H47 Cl2 Fe N9 O12
• Title of publication: Spin crossover and structural phase transition in homochiral and heterochiral Fe[(pybox)₂]²⁺ complexes.
• Authors of publication: Gao, Wan-Qing; Meng, Yin-Shan; Liu, Chun-Hua; Pan, Yao; Liu, Tao; Zhu, Yuan-Yuan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2019
• Journal volume: 48
• Journal issue: 19
• Pages of publication: 6323 - 6327
• a: 20.66 ± 0.004 Å
• b: 21.568 ± 0.004 Å
• c: 22.524 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10037 ± 3 ų
• Cell temperature: 153 ± 0.2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.1733
• Weighted residual factors for all reflections included in the refinement: 0.1776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.212
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No