Information card for entry 7049631

Structure parameters

• Common name: rac-2-MeNO2-153K
• Chemical name: rac-2-MeNO2-153K
• Formula: C98 H90 B2 Fe N10 O12
• Calculated formula: C98 H90 B2 Fe N10 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: 22.871 ± 0.005 Å
• b: 14.773 ± 0.003 Å
• c: 27.221 ± 0.005 Å
• α: 90°
• β: 113.17 ± 0.03°
• γ: 90°
• Cell volume: 8455 ± 4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153.15 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.067
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.1355
• Weighted residual factors for all reflections included in the refinement: 0.1391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.138
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No