Information card for entry 4340219

Structure parameters

• Formula: C15 H31 F7 Fe N4 O2 P
• Calculated formula: C15 H31 F7 Fe N4 O2 P
• 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: 12.488 ± 0.0004 Å
• b: 11.0202 ± 0.0003 Å
• c: 15.0237 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2067.57 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.0669
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0864
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No