Information card for entry 4113844

Structure parameters

• Common name: 01211
• Formula: C62 H48 B Fe N8 O3
• Calculated formula: C62 H48 B Fe N8 O3
• SMILES: [Fe]123(OC(=O)C)([n]4n([BH](n5[n]1c(c1ccccc1)cc5c1ccccc1)n1[n]2c(c2ccccc2O3)cc1c1ccccc1)c(cc4c1ccccc1)c1ccccc1)[n]1[nH]c(cc1c1ccccc1)c1ccccc1
• Title of publication: Oxygen Activation by Nonheme Iron(II) Complexes: α-Keto Carboxylate versus Carboxylate
• Authors of publication: Mark P. Mehn; Kiyoshi Fujisawa; Eric L. Hegg; Lawrence Que
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 7828 - 7842
• a: 13.4709 ± 0.0008 Å
• b: 14.1891 ± 0.0009 Å
• c: 15.3253 ± 0.0009 Å
• α: 83.057 ± 0.001°
• β: 66.655 ± 0.001°
• γ: 67.175 ± 0.001°
• Cell volume: 2477 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0518
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No