Information card for entry 7043648

Structure parameters

• Formula: C55 H34 B Cl3 F24 Fe N3 O3 S
• Calculated formula: C55 H34 B Cl3 F24 Fe N3 O3 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: 13.038 ± 0.001 Å
• b: 14.2685 ± 0.0011 Å
• c: 16.8688 ± 0.0013 Å
• α: 89.575 ± 0.002°
• β: 71.762 ± 0.002°
• γ: 79.118 ± 0.002°
• Cell volume: 2922.4 ± 0.4 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: 0.16
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.1446
• Weighted residual factors for all reflections included in the refinement: 0.1761
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No