Information card for entry 4125632

Structure parameters

• Formula: C54 H48 B Cu F20 N4
• Calculated formula: C54 H48 B Cu F20 N4
• Title of publication: Critical Aspects of Heme-Peroxo-Cu Complex Structure and Nature of Proton Source Dictate Metal-Operoxo Breakage versus Reductive O-O Cleavage Chemistry.
• Authors of publication: Adam, Suzanne M.; Garcia-Bosch, Isaac; Schaefer, Andrew W.; Sharma, Savita K.; Siegler, Maxime A.; Solomon, Edward I.; Karlin, Kenneth D.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 1
• Pages of publication: 472 - 481
• a: 11.4059 ± 0.0002 Å
• b: 31.7761 ± 0.0005 Å
• c: 15.3471 ± 0.0003 Å
• α: 90°
• β: 111.604 ± 0.002°
• γ: 90°
• Cell volume: 5171.58 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0354
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0892
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No