Information card for entry 4117734

Structure parameters

• Formula: C60.77 H56.15 B Cl2.39 Fe N7 O
• Calculated formula: C60.7718 H56.1496 B Cl2.3866 Fe N7 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: 14.9365 ± 0.0006 Å
• b: 9.9321 ± 0.0005 Å
• c: 37.6317 ± 0.0014 Å
• α: 90°
• β: 92.617 ± 0.004°
• γ: 90°
• Cell volume: 5576.9 ± 0.4 ų
• Cell temperature: 100.6 K
• Ambient diffraction temperature: 100.6 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1382
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No