Information card for entry 4349131

Structure parameters

• Formula: C76 H71 B Cl Fe N7 O P S
• Calculated formula: C76 H71 B Cl Fe N7 O P S
• Title of publication: Synthesis, X-ray Structures, Electronic Properties, and O₂/NO Reactivities of Thiol Dioxygenase Active-Site Models.
• Authors of publication: Fischer, Anne A.; Stracey, Nuru; Lindeman, Sergey V.; Brunold, Thomas C.; Fiedler, Adam T.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 22
• Pages of publication: 11839 - 11853
• a: 19.2143 ± 0.0003 Å
• b: 21.0046 ± 0.0002 Å
• c: 17.0445 ± 0.0002 Å
• α: 90°
• β: 108.097 ± 0.0014°
• γ: 90°
• Cell volume: 6538.69 ± 0.15 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 9
• 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: 0.0494
• Residual factor for significantly intense reflections: 0.0381
• Weighted residual factors for significantly intense reflections: 0.093
• Weighted residual factors for all reflections included in the refinement: 0.1003
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No