Information card for entry 4116009

Structure parameters

• Formula: C45 H38 B11 Cl6 Fe N4 O2
• Calculated formula: C45 H37.882 B11 Cl5.41 Fe N4 O2
• Title of publication: Reversal of H2O and OH-Ligand Field Strength on the Magnetochemical Series Relative to the Spectrochemical Series. Novel 1-equiv Water Chemistry of Iron(III) Tetraphenylporphyrin Complexes
• Authors of publication: Daniel R. Evans; Christopher A. Reed
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2000
• Journal volume: 122
• Pages of publication: 4660 - 4667
• a: 13.7989 ± 0.0011 Å
• b: 13.8385 ± 0.0009 Å
• c: 13.959 ± 0.002 Å
• α: 103.581 ± 0.01°
• β: 97.433 ± 0.009°
• γ: 106.352 ± 0.006°
• Cell volume: 2431 ± 0.5 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0606
• Weighted residual factors for significantly intense reflections: 0.1566
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No