Information card for entry 7043643

Structure parameters

• Formula: C65 H38 B F24 Fe N2 O3 P S
• Calculated formula: C65 H38 B F24 Fe N2 O3 P S
• Title of publication: Substitution reactions of iron(ii) carbamoyl-thioether complexes related to mono-iron hydrogenase
• Authors of publication: Xie, Zhu-Lin; Durgaprasad, Gummadi; Ali, Azim K.; Rose, Michael J.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.3336 ± 0.0006 Å
• b: 13.7435 ± 0.0006 Å
• c: 19.1836 ± 0.0008 Å
• α: 82.349 ± 0.004°
• β: 76.412 ± 0.004°
• γ: 86.564 ± 0.004°
• Cell volume: 3131.2 ± 0.2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No