Information card for entry 7049634

Structure parameters

• Common name: rac-2-MeCN-153K
• Chemical name: rac-2-MeCN-153K
• Formula: C100 H87 B2 Fe N9 O4
• Calculated formula: C100 H87 B2 Fe N9 O4
• 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: 13.388 ± 0.003 Å
• b: 13.558 ± 0.003 Å
• c: 26.002 ± 0.005 Å
• α: 78.99 ± 0.03°
• β: 76.08 ± 0.03°
• γ: 65.62 ± 0.03°
• Cell volume: 4150.1 ± 1.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0752
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1468
• Weighted residual factors for all reflections included in the refinement: 0.1563
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No