Information card for entry 4302830

Structure parameters

• Formula: C23 H36 Cl2 Fe N10 O2
• Calculated formula: C23 H33 Cl2 Fe N10 O2
• SMILES: [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-].[Cl-].O=C(C)C.O
• 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: 9.23 ± 0.003 Å
• b: 19.82 ± 0.007 Å
• c: 17.175 ± 0.005 Å
• α: 90°
• β: 97.991 ± 0.011°
• γ: 90°
• Cell volume: 3111.5 ± 1.7 ų
• Cell temperature: 296.1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No