Information card for entry 8000053

Structure parameters

• Formula: C26 H32 Cl2 Fe N8 O8
• Calculated formula: C26 H32 Cl2 Fe N8 O8
• SMILES: [Fe]1234([n]5c([nH]cc5C=[N]1CC[NH]2C)c1ccccc1)[n]1c([nH]cc1C=[N]3CC[NH]4C)c1ccccc1.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Steep Spin-crossover and LIESST Effect of a New Fe(II) Complex with a Tridentate Ligand Derived from 2-Phenyl-4-formylimidazole and N-Methylethylenediamine
• Authors of publication: Haruna Torigoe; Hiroaki Hagiwara; Shinobu Arata; Masahiro Yamada; Naohide Matsumoto
• Journal of publication: Chemistry Letters
• Year of publication: 2005
• Journal volume: 34
• Journal issue: 7
• Pages of publication: 956
• a: 12.498 ± 0.003 Å
• b: 19.203 ± 0.005 Å
• c: 13.054 ± 0.003 Å
• α: 90°
• β: 94.15 ± 0.01°
• γ: 90°
• Cell volume: 3124 ± 1 ų
• Cell temperature: 230.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No