Information card for entry 4349568

Structure parameters

• Common name: 4-1
• Chemical name: 4-1
• Formula: C78 H78 B2 Fe N6 O4
• Calculated formula: C78 H78 B2 Fe N6 O4
• SMILES: [Fe]1234([N]5C(C)(C)COC=5c5[n]1c(ccc5)C1OCC([N]2=1)(C)C)[N]1C(C)(C)COC=1c1[n]3c(ccc1)C1OCC([N]4=1)(C)C.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1.c1(ccccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• 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: 23.3002 ± 0.0004 Å
• b: 13.24618 ± 0.00016 Å
• c: 24.306 ± 0.0004 Å
• α: 90°
• β: 114.454 ± 0.002°
• γ: 90°
• Cell volume: 6828.8 ± 0.2 ų
• Cell temperature: 179.99 ± 0.1 K
• Ambient diffraction temperature: 179.99 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/c 1
• Hall space group symbol: -P 2yc
• Residual factor for all reflections: 0.0475
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No