Information card for entry 4349567

Structure parameters

• Common name: 3
• Chemical name: 3
• Formula: C33 H44.5 F12 Fe N6.5 O4.5 P2
• Calculated formula: C33 H44.5 F12 Fe N6.5 O4.5 P2
• SMILES: [Fe]1234([N]5C(C)(C)COC=5c5cccc(C6=[N]2C(CO6)(C)C)[n]15)[N]1C(C)(C)COC=1c1cccc(C2=[N]4C(CO2)(C)C)[n]31.CC#N.CCOCC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(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: 14.1084 ± 0.0019 Å
• b: 16.26 ± 0.002 Å
• c: 19.256 ± 0.004 Å
• α: 101.206 ± 0.002°
• β: 91.086 ± 0.002°
• γ: 101.768 ± 0.002°
• Cell volume: 4234.2 ± 1.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1146
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No