Information card for entry 7023074

Structure parameters

• Formula: C11 H14 Br Fe N2 O3 P
• Calculated formula: C11 H14 Br Fe N2 O3 P
• SMILES: c1cccc2[n]1[Fe](C(=O)N2)(C#[O])(C#[O])(Br)[P](C)(C)C
• 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: 13.2378 ± 0.0003 Å
• b: 7.5324 ± 0.0003 Å
• c: 15.4174 ± 0.0005 Å
• α: 90°
• β: 110.218 ± 0.002°
• γ: 90°
• Cell volume: 1442.58 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0609
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No