Information card for entry 4340217

Structure parameters

• Formula: C13 H29 F7 Fe N4 O3 P
• Calculated formula: C13 H29 F7 Fe N4 O3 P
• SMILES: [Fe]1234(F)[N]5(CCC[NH]1CC[NH]2CCC[NH]3CC5)CC(=O)O4.[P](F)(F)(F)(F)(F)[F-].CO
• 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: 11.252 ± 0.0009 Å
• b: 20.464 ± 0.002 Å
• c: 8.9153 ± 0.0009 Å
• α: 90°
• β: 98.16 ± 0.01°
• γ: 90°
• Cell volume: 2032.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0867
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.1108
• Weighted residual factors for significantly intense reflections: 0.0979
• Goodness-of-fit parameter for all reflections: 0.999
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No