Information card for entry 4307567

Structure parameters

• Formula: C26 H14 Fe N12
• Calculated formula: C26 H14 Fe N12
• SMILES: c12ccc3[n]4c1c1[n]([Fe]564(n4nnnc34)[n]3cccc4ccc7ccc([n]5c7c34)c3n6nnn3)cccc1cc2
• 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: 13.8675 ± 0.0003 Å
• b: 9.3721 ± 0.0002 Å
• c: 16.4788 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2141.71 ± 0.09 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0512
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0858
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No