Information card for entry 4313340

Structure parameters

• Formula: C76 H124 Cl18 Fe8 N24 O7
• Calculated formula: C76 H112 Cl18 Fe8 N24 O7
• SMILES: [Fe]1234([n]5c(n(cc5)C)C(OC)(c5[n]1ccn5C)C(c1[n]2cn(c1)C(C)C)(C)C)[n]1c(n(cc1)C)C(OC)(c1[n]3ccn1C)C(c1[n]4cn(c1)C(C)C)(C)C.[Fe]1234([n]5c(n(cc5)C)C(OC)(c5[n]1ccn5C)C(c1[n]2cn(c1)C(C)C)(C)C)[n]1c(n(cc1)C)C(OC)(c1[n]3ccn1C)C(c1[n]4cn(c1)C(C)C)(C)C.[Fe](Cl)(Cl)(Cl)O[Fe](Cl)(Cl)Cl.[Fe](Cl)(Cl)(Cl)O[Fe](Cl)(Cl)Cl.[Fe](Cl)(Cl)(Cl)O[Fe](Cl)(Cl)Cl
• 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: 21.118 ± 0.011 Å
• b: 12.073 ± 0.007 Å
• c: 25.696 ± 0.016 Å
• α: 90°
• β: 111.06 ± 0.05°
• γ: 90°
• Cell volume: 6114 ± 6 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 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: 0.0993
• Weighted residual factors for significantly intense reflections: 0.0992
• Goodness-of-fit parameter for significantly intense reflections: 1.2045
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No