Information card for entry 4313858

Structure parameters

• Common name: [(bmmp-TASN)Fe]~2~o
• Chemical name: [(bmmp-TASN)Fe]~2~o
• Formula: C30 H56 Cl4 Fe2 N4 O S6
• Calculated formula: C30 H56 Cl4 Fe2 N4 O S6
• Title of publication: Synthesis and Characterization of N2S3X-Fe Models of Iron-Containing Nitrile Hydratase
• Authors of publication: Craig A. Grapperhaus; Ming Li; Apurba K. Patra; Selma Poturovic; Pawel M. Kozlowski; Marek Z. Zgierski; Mark S. Mashuta
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4382 - 4388
• a: 10.5486 ± 0.0015 Å
• b: 13.0612 ± 0.0019 Å
• c: 8.1852 ± 0.0012 Å
• α: 96.923 ± 0.002°
• β: 112.729 ± 0.002°
• γ: 81.048 ± 0.002°
• Cell volume: 1025.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.03
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.064
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No