Information card for entry 4349575

Structure parameters

• Common name: 8-2
• Chemical name: 8-2
• 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: 17.51122 ± 0.00011 Å
• b: 17.51122 ± 0.00011 Å
• c: 37.5872 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11525.8 ± 0.16 ų
• Cell temperature: 180.01 ± 0.1 K
• Ambient diffraction temperature: 180.01 ± 0.1 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: 0.1447
• Residual factor for significantly intense reflections: 0.1407
• Weighted residual factors for significantly intense reflections: 0.3442
• Weighted residual factors for all reflections included in the refinement: 0.3458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No