Information card for entry 4307576

Structure parameters

• Formula: C38 H40 Cl2 Fe N12 O8
• Calculated formula: C38 H40 Cl2 Fe N12 O8
• 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: 23.5373 ± 0.0006 Å
• b: 12.1628 ± 0.0005 Å
• c: 18.6877 ± 0.0006 Å
• α: 90°
• β: 126.857 ± 0.002°
• γ: 90°
• Cell volume: 4280.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1293
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1376
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No