Information card for entry 4106984

Structure parameters

• Formula: C96 H98 F18 Fe6 N24 O37 S6
• Calculated formula: C96 H96 F18 Fe6 N24 O37 S6
• 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: 13.3105 ± 0.0006 Å
• b: 14.7822 ± 0.0006 Å
• c: 16.8328 ± 0.0012 Å
• α: 104.135 ± 0.007°
• β: 92.301 ± 0.006°
• γ: 102.284 ± 0.007°
• Cell volume: 3123.3 ± 0.3 ų
• Cell temperature: 95 ± 2 K
• Ambient diffraction temperature: 95 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1635
• Residual factor for significantly intense reflections: 0.107
• Weighted residual factors for significantly intense reflections: 0.2475
• Weighted residual factors for all reflections included in the refinement: 0.2819
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No