Information card for entry 4116010

Structure parameters

• Common name: Ferric Tetraphenylporphryin Hexabromocarborane
• Formula: C45 H34 B11 Br6 Fe N4
• Calculated formula: C45 H34 B11 Br6 Fe N4
• SMILES: [CH]1234[BH]567[BH]891[BH]1%102[BH]2%113[BH]345[B]457([B]769([B]68%10([B]812([B]%1134([B]5768Br)Br)[Br][Fe]123n4c5C(=c6[n]1c(C(=c1n2c(=C(c2[n]3c(=C(c4cc5)c3ccccc3)cc2)c2ccccc2)cc1)c1ccccc1)cc6)c1ccccc1)Br)Br)Br
• 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: 12.378 ± 0.004 Å
• b: 16.097 ± 0.008 Å
• c: 24.458 ± 0.003 Å
• α: 90°
• β: 97.94 ± 0.02°
• γ: 90°
• Cell volume: 4827 ± 3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• 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: 0.1013
• Residual factor for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections: 0.2113
• Weighted residual factors for significantly intense reflections: 0.1904
• Goodness-of-fit parameter for all reflections: 1.374
• Goodness-of-fit parameter for significantly intense reflections: 1.466
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No