Information card for entry 7004513

Structure parameters

• Formula: C24 H31 Cl2 Fe N5 O
• Calculated formula: C24 H31 Cl2 Fe N5 O
• SMILES: [Fe]12(Cl)(Cl)[n]3c(cccc3C)C[N]1(Cc1nc(C)ccc1)Cc1[n]2c(ccc1)C.O=CN(C)C
• Title of publication: The preparation and full characterization of dichloroferrous complexes of mono-, bis- and tris-α-methyl substituted tris(2-pyridylmethyl)amine (TPA) ligands. Structural bases of stability of the complexes in solution
• Authors of publication: Benhamou, Laila; Lachkar, Mohammed; Mandon, Dominique; Welter, Richard
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 48
• Pages of publication: 6996 - 7003
• a: 8.707 ± 0.0004 Å
• b: 11.64 ± 0.0007 Å
• c: 13.124 ± 0.0006 Å
• α: 84.784 ± 0.003°
• β: 75.54 ± 0.004°
• γ: 83.503 ± 0.002°
• Cell volume: 1276.99 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0887
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.1499
• Weighted residual factors for all reflections included in the refinement: 0.1678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No