Information card for entry 7043644

Structure parameters

• Formula: C36 H34 Br Cl4 Fe N2 O2 P S
• Calculated formula: C36 H34 Br Cl4 Fe N2 O2 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: 14.111 ± 0.0009 Å
• b: 13.742 ± 0.0008 Å
• c: 19.9776 ± 0.0012 Å
• α: 90°
• β: 104.537 ± 0.006°
• γ: 90°
• Cell volume: 3749.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.05
• Residual factor for significantly intense reflections: 0.0474
• Weighted residual factors for significantly intense reflections: 0.1255
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No