Information card for entry 4313339

Structure parameters

• Formula: C38 H56 Cl3 Fe N12 O14
• Calculated formula: C38 H56 Cl3 Fe N12 O14
• SMILES: [Fe]1234([n]5ccn(c5C(OC)(c5[n]1ccn5C)C(c1[n]2cn(c1)C(C)C)(C)C)C)[n]1ccn(c1C(OC)(c1[n]4ccn1C)C(c1[n]3cn(c1)C(C)C)(C)C)C.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, X-ray Crystal Structure, and Redox and Electronic Properties of Iron(III)-Polyimidazole Complexes Relevant to the Metal Sites of Iron Proteins
• Authors of publication: Anne-Sophie Chauvin; Yves-Michel Frapart; Jacqueline Vaissermann; Bruno Donnadieu; Jean-Pierre Tuchagues; Jean-Claude Chottard; Yun Li
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 1895 - 1900
• a: 16.1057 ± 0.0015 Å
• b: 11.1079 ± 0.0012 Å
• c: 26.283 ± 0.002 Å
• α: 90°
• β: 102.062 ± 0.01°
• γ: 90°
• Cell volume: 4598.2 ± 0.8 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 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 all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0902
• Weighted residual factors for all reflections included in the refinement: 0.1052
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No