Information card for entry 4307581

Structure parameters

• Formula: C58 H80 Cl2 Fe N12 O8
• Calculated formula: C58 H80 Cl2 Fe N12 O8
• SMILES: [Fe]1234([n]5cccc6ccc7ccc([n]1c7c56)c1[n]2nn(n1)CCCCCCCCCCCCCCCC)[n]1cccc2ccc5ccc([n]3c5c12)c1[n]4nn(n1)CCCCCCCCCCCCCCCC.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Spin Crossover in a Series of Iron(II) Complexes of 2-(2-Alkyl-2H-tetrazol-5-yl)-1,10-phenanthroline: Effects of Alkyl Side Chain, Solvent, and Anion
• Authors of publication: Wen Zhang; Fei Zhao; Tao Liu; Mei Yuan; Zhe-Ming Wang; Song Gao
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 2541 - 2555
• a: 12.5561 ± 0.0004 Å
• b: 19.7989 ± 0.0009 Å
• c: 27.6441 ± 0.0014 Å
• α: 105.5 ± 0.001°
• β: 94.077 ± 0.002°
• γ: 106.07 ± 0.001°
• Cell volume: 6284.9 ± 0.5 ų
• Cell temperature: 205 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2825
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1173
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.871
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No