Information card for entry 4340218

Structure parameters

• Formula: C15 H31 Cl2 Fe N4 O2
• Calculated formula: C15 H31 Cl3 Fe2 N4 O3
• Title of publication: Effect of N-methylation of macrocyclic amine ligands on the spin state of iron(III): a tale of two fluoro complexes.
• Authors of publication: Berry, John F.; Bill, Eckhard; García-Serres, Ricardo; Neese, Frank; Weyhermüller, Thomas; Wieghardt, Karl
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2027 - 2037
• a: 8.907 ± 0.0004 Å
• b: 13.685 ± 0.0006 Å
• c: 18.6935 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2278.59 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0516
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No