Information card for entry 4349574

Structure parameters

• Common name: 8-1
• Chemical name: 8-1
• Formula: C35 H31 B Fe0.5 N3 O2
• Calculated formula: C35 H31 B Fe0.5 N3 O2
• Title of publication: Spin transitions in a series of [Fe(pybox)2]2+ complexes modulated by ligand structures, counter anions, and solvents
• Authors of publication: Zhu, Yuan-Yuan; Li, Hong-Qing; Ding, Zhong-Yu; Lü, Xiao-Jin; Zhao, Liang; Meng, Yin-Shan; Liu, Tao; Gao, Song
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2016
• Journal volume: 3
• Journal issue: 12
• Pages of publication: 1624
• a: 17.4289 ± 0.0004 Å
• b: 17.4289 ± 0.0004 Å
• c: 37.4287 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11369.6 ± 0.5 ų
• Cell temperature: 100.01 ± 0.15 K
• Ambient diffraction temperature: 100.01 ± 0.15 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0708
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.0961
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No