Information card for entry 4302841

Structure parameters

• Formula: C22 H32 Br Cl Fe N10 O5
• Calculated formula: C22 H31 Br Cl Fe N10 O5
• SMILES: [Br-].[Fe]1234([n]5c([nH]cc5C=[N]1CCc1[n]2c[nH]c1)C)[n]1c([nH]cc1C=[N]3CCc1[n]4c[nH]c1)C.Cl(=O)(=O)(=O)[O-].OCC
• Title of publication: One-Step and Two-Step Spin-Crossover Iron(II) Complexes of ((2-Methylimidazol-4-yl)methylidene)histamine
• Authors of publication: Tetsuya Sato; Koshiro Nishi; Seiichiro Iijima; Masaaki Kojima; Naohide Matsumoto
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 7211 - 7229
• a: 11.972 ± 0.005 Å
• b: 19.065 ± 0.01 Å
• c: 12.897 ± 0.006 Å
• α: 90°
• β: 94.357 ± 0.015°
• γ: 90°
• Cell volume: 2935 ± 2 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 7
• 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: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 0.959
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No