Information card for entry 7043646

Structure parameters

• Formula: C16.33 H15.33 Cl2 Fe0.67 N1.33 O2 S1.33
• Calculated formula: C16.3333 H15.3333 Cl2 Fe0.666667 N1.33333 O2 S1.33333
• 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: 17.0361 ± 0.0006 Å
• b: 14.2521 ± 0.0005 Å
• c: 26.0871 ± 0.0009 Å
• α: 90°
• β: 90.091 ± 0.003°
• γ: 90°
• Cell volume: 6333.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.096
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1838
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No