Information card for entry 4307568

Structure parameters

• Formula: C27 H18 Fe N12 O
• Calculated formula: C27 H14 Fe N12 O
• SMILES: [Fe]1234([n]5cccc6ccc7ccc([n]1c7c56)c1n2nnn1)[n]1cccc2ccc5ccc([n]3c5c12)c1n4nnn1.CO
• 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: 16.9214 ± 0.0005 Å
• b: 18.1578 ± 0.0004 Å
• c: 8.0538 ± 0.0002 Å
• α: 90°
• β: 102.672 ± 0.0008°
• γ: 90°
• Cell volume: 2414.3 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1102
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.1418
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No