Information card for entry 4117733

Structure parameters

• Formula: C62 H61 B Cl Fe N8 O
• Calculated formula: C62 H61 B Cl Fe N8 O
• Title of publication: A Synthetic Model of the Putative Fe(II)-Iminobenzosemiquinonate Intermediate in the Catalytic Cycle of o-Aminophenol Dioxygenases
• Authors of publication: Michael M. Bittner; Sergey V. Lindeman; Adam T. Fiedler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 5460 - 5463
• a: 10.0304 ± 0.0002 Å
• b: 32.0673 ± 0.0006 Å
• c: 17.1467 ± 0.0003 Å
• α: 90°
• β: 97.68 ± 0.002°
• γ: 90°
• Cell volume: 5465.73 ± 0.18 ų
• Cell temperature: 100.9 K
• Ambient diffraction temperature: 374.05 K
• Number of distinct elements: 7
• 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: 0.0519
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No