Information card for entry 4106983

Structure parameters

• Formula: C270 H288 Cl10 Fe18 N72 O94
• Calculated formula: C270 H288 Cl10 Fe18 N72 O94.04
• Title of publication: Structural and Electronic Characterization of Non-Heme Fe(II)-Nitrosyls as Biomimetic Models of the FeB Center of Bacterial Nitric Oxide Reductase
• Authors of publication: Timothy C. Berto; Melissa B. Hoffman; Yuki Murata; Kira B. Landenberger; E. Ercan Alp; Jiyong Zhao; Nicolai Lehnert
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 16714 - 16717
• a: 20.0612 ± 0.0003 Å
• b: 20.0612 ± 0.0003 Å
• c: 81.585 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 28435 ± 2 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 85 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0885
• Residual factor for significantly intense reflections: 0.073
• Weighted residual factors for significantly intense reflections: 0.2091
• Weighted residual factors for all reflections included in the refinement: 0.2205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No