Information card for entry 7023073

Structure parameters

• Formula: C13 H12 Br2 Fe N4 O3
• Calculated formula: C13 H12 Br2 Fe N4 O3
• SMILES: c1cccc2[n]1[Fe](C(=O)N2)(C#[O])(C#[O])(Br)Br.c1cccc([nH+]1)N
• 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: 11.2197 ± 0.0006 Å
• b: 12.6286 ± 0.0007 Å
• c: 11.8538 ± 0.0006 Å
• α: 90°
• β: 105.142 ± 0.005°
• γ: 90°
• Cell volume: 1621.24 ± 0.15 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 6
• 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: 0.0897
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.0788
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No