Information card for entry 7007605

Structure parameters

• Formula: C56 H88 Cl2 Fe2 N2 O6
• Calculated formula: C56 H88 Cl2 Fe2 N2 O6
• SMILES: c12c(cc(cc1C[N]13[Fe]4([Cl][Fe]567([Cl]4)[N](Cc4c(c(cc(c4)C(C)(C)C)C(C)(C)C)O5)(CC[O]6C)CC[O]7C)(O2)([O](CC1)C)[O](CC3)C)C(C)(C)C)C(C)(C)C.Cc1ccccc1.Cc1ccccc1
• Title of publication: Coordination complexes bearing potentially tetradentate phenoxyamine ligands.
• Authors of publication: Cox, Andrew R. F.; Gibson, Vernon C.; Marshall, Edward L.; White, Andrew J. P.; Yeldon, David
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 42
• Pages of publication: 5014 - 5023
• a: 10.6902 ± 0.0004 Å
• b: 13.6702 ± 0.0004 Å
• c: 19.5952 ± 0.0006 Å
• α: 90°
• β: 94.272 ± 0.003°
• γ: 90°
• Cell volume: 2855.63 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0718
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0969
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No