Information card for entry 7122370

Structure parameters

• Formula: C21 H28 B Fe N7 S
• Calculated formula: C21 H28 B Fe N7 S
• Title of publication: A synthetic model of the nonheme iron-superoxo intermediate of cysteine dioxygenase.
• Authors of publication: Fischer, Anne A.; Lindeman, Sergey V.; Fiedler, Adam T.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2018
• Journal volume: 54
• Journal issue: 80
• Pages of publication: 11344 - 11347
• a: 15.19917 ± 0.00012 Å
• b: 13.84434 ± 0.00012 Å
• c: 21.58924 ± 0.00015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4542.86 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0245
• Weighted residual factors for significantly intense reflections: 0.0629
• Weighted residual factors for all reflections included in the refinement: 0.0643
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No