Information card for entry 7004512

Structure parameters

• Formula: C20 H22 Cl2 Fe N4
• Calculated formula: C20 H22 Cl2 Fe N4
• SMILES: [Fe]123(Cl)(Cl)[N](Cc4[n]1cccc4)(Cc1[n]2c(ccc1)C)Cc1[n]3c(ccc1)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: 8.883 ± 0.0001 Å
• b: 28.577 ± 0.0005 Å
• c: 8.975 ± 0.0002 Å
• α: 90°
• β: 118.866 ± 0.0006°
• γ: 90°
• Cell volume: 1995.22 ± 0.06 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No