Information card for entry 4121819

Structure parameters

• Formula: C44 H44 Fe N O4 P2 S3
• Calculated formula: C44 H44 Fe N O4 P2 S3
• Title of publication: Transformation of a Mononitrosyl Iron Complex to a [2Fe-2S] Cluster by a Cysteine Analogue.
• Authors of publication: Fitzpatrick, Jessica; Kalyvas, Harris; Filipovic, Milos R.; Ivanović-Burmazović, Ivana; MacDonald, John C.; Shearer, Jason; Kim, Eunsuk
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 20
• Pages of publication: 7229 - 7232
• a: 10.8998 ± 0.0011 Å
• b: 12.7903 ± 0.0013 Å
• c: 30.046 ± 0.003 Å
• α: 90°
• β: 94.529 ± 0.005°
• γ: 90°
• Cell volume: 4175.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.081
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No