Information card for entry 7023076

Structure parameters

• Formula: C47 H43 Br Fe N2 O3 P2
• Calculated formula: C47 H43 Br Fe N2 O3 P2
• SMILES: c1cccc2[n]1[Fe](C(=O)N2)(C#[O])(Br)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.C1CCCO1
• Title of publication: Ferracyclic carbamoyl complexes related to the active site of [Fe]-hydrogenase.
• Authors of publication: Turrell, Peter J.; Hill, Amanda D.; Ibrahim, Saad K.; Wright, Joseph A.; Pickett, Christopher J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 8140 - 8146
• a: 11.061 ± 0.005 Å
• b: 12.238 ± 0.005 Å
• c: 15.979 ± 0.005 Å
• α: 69.894 ± 0.005°
• β: 86.657 ± 0.005°
• γ: 77.321 ± 0.005°
• Cell volume: 1981.3 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.151
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1726
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No