Information card for entry 7043650

Structure parameters

• Formula: C15 H11 Br Fe N2 O3 S
• Calculated formula: C15 H11 Br Fe N2 O3 S
• SMILES: c12cccc3c4ccccc4[S](C)[Fe](C(=O)N2)(C#[O])(C#[O])([n]13)Br
• 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: 9.7866 ± 0.0012 Å
• b: 16.118 ± 0.003 Å
• c: 10.6175 ± 0.0017 Å
• α: 90°
• β: 102.42 ± 0.013°
• γ: 90°
• Cell volume: 1635.6 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1093
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No