Information card for entry 4349577

Structure parameters

• Common name: 1(BF4)
• Chemical name: 1(BF4)-LP
• Formula: C60 H76 B4 F16 Fe2 N12 O8
• Calculated formula: C60 H76 B4 F16 Fe2 N12 O8
• 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: 13.693 ± 0.0005 Å
• b: 19.5154 ± 0.0007 Å
• c: 24.9934 ± 0.0011 Å
• α: 90°
• β: 92.184 ± 0.004°
• γ: 90°
• Cell volume: 6674 ± 0.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1298
• Residual factor for significantly intense reflections: 0.1187
• Weighted residual factors for significantly intense reflections: 0.3433
• Weighted residual factors for all reflections included in the refinement: 0.3517
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No