Information card for entry 7043545

Structure parameters

• Formula: C50 H44 B Co N7 O2 S
• Calculated formula: C50 H44 B Co N7 O2 S
• Title of publication: Spectroscopic and computational studies of reversible O2 binding by a cobalt complex of relevance to cysteine dioxygenase.
• Authors of publication: Fischer, Anne A.; Lindeman, Sergey V.; Fiedler, Adam T.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• a: 15.77282 ± 0.00013 Å
• b: 16.76061 ± 0.00012 Å
• c: 16.80269 ± 0.00014 Å
• α: 90°
• β: 91.5914 ± 0.0007°
• γ: 90°
• Cell volume: 4440.28 ± 0.06 ų
• Cell temperature: 99.95 ± 0.1 K
• Ambient diffraction temperature: 99.95 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1354
• Weighted residual factors for all reflections included in the refinement: 0.1566
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No