Information card for entry 4113843

Structure parameters

• Common name: 01235
• Formula: C62 H49 B Fe N8 O2
• Calculated formula: C62 H49 B Fe N8 O2
• SMILES: [Fe]12(OC(=O)C)([n]3n([BH](n4[n]1c(c1ccccc1)cc4c1ccccc1)n1[n]2c(c2ccccc2)cc1c1ccccc1)c(cc3c1ccccc1)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: 13.633 ± 0.003 Å
• b: 14.154 ± 0.004 Å
• c: 15.481 ± 0.004 Å
• α: 84.339 ± 0.004°
• β: 66.223 ± 0.004°
• γ: 67.251 ± 0.004°
• Cell volume: 2515.2 ± 1.1 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: 0.0507
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.0932
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No