Information card for entry 4120839

Structure parameters

• Formula: C25 H24 B2 F8 Fe N6
• Calculated formula: C25 H24 B2 F8 Fe N6
• Title of publication: Preparation of Non-heme {FeNO}7 Models of Cysteine Dioxygenase: Sulfur versus Nitrogen Ligation and Photorelease of Nitric Oxide
• Authors of publication: Alison C. McQuilken; Yang Ha; Kyle D. Sutherlin; Maxime A. Siegler; Keith O. Hodgson; Britt Hedman; Edward I. Solomon; Guy N. L. Jameson; David P. Goldberg
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 14024 - 14027
• a: 12.08096 ± 0.00014 Å
• b: 18.3226 ± 0.0002 Å
• c: 12.90108 ± 0.00015 Å
• α: 90°
• β: 94.6216 ± 0.001°
• γ: 90°
• Cell volume: 2846.43 ± 0.06 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: 0.047
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No