Information card for entry 4349571

Structure parameters

• Common name: 6
• Chemical name: 6
• Formula: C22 H22 B2 F8 Fe N6 O4
• Calculated formula: C22 H22 B2 F8 Fe N6 O4
• SMILES: [Fe]1234([N]5CCOC=5c5[n]1c(ccc5)C1OCC[N]2=1)[N]1CCOC=1c1[n]3c(ccc1)C1OCC[N]4=1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 15.5545 ± 0.0011 Å
• b: 10.6057 ± 0.0008 Å
• c: 17.027 ± 0.0012 Å
• α: 90°
• β: 103.986 ± 0.001°
• γ: 90°
• Cell volume: 2725.6 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0636
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.165
• Weighted residual factors for all reflections included in the refinement: 0.1748
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No