Information card for entry 7023077

Structure parameters

• Formula: C5 H7 N2 O1.5
• Calculated formula: C5 H7 N2 O1.5
• SMILES: c1(cccc(=O)[nH]1)N.O
• 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: 4.8603 ± 0.0006 Å
• b: 9.3209 ± 0.0011 Å
• c: 13.5944 ± 0.0019 Å
• α: 97.673 ± 0.01°
• β: 91.575 ± 0.011°
• γ: 92.141 ± 0.01°
• Cell volume: 609.59 ± 0.14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0963
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 0.916
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No