Information card for entry 4120840

Structure parameters

• Formula: C24 H21 B F4 Fe N5 O S
• Calculated formula: C24 H21 B F4 Fe N5 O S
• 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: 11.65041 ± 0.00018 Å
• b: 14.6344 ± 0.0002 Å
• c: 28.0712 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4786.05 ± 0.13 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0908
• Weighted residual factors for all reflections included in the refinement: 0.0948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No