Information card for entry 4326137

Structure parameters

• Formula: C10 H16 Fe N6 O2
• Calculated formula: C10 H16 Fe N6 O2
• SMILES: [Fe](N=O)(N=O)(=C1N(C)C=CN1C)=C1N(C)C=CN1C
• Title of publication: N-Heterocyclic Carbene Ligands as Mimics of Imidazoles/Histidine for the Stabilization of Di- and Trinitrosyl Iron Complexes
• Authors of publication: Jennifer L. Hess; Chung-Hung Hsieh; Joseph H. Reibenspies; Marcetta Y. Darensbourg
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 8541 - 8552
• a: 13.173 ± 0.007 Å
• b: 8.929 ± 0.005 Å
• c: 11.84 ± 0.008 Å
• α: 90°
• β: 100.476 ± 0.01°
• γ: 90°
• Cell volume: 1369.4 ± 1.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1268
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No