Information card for entry 4326135

Structure parameters

• Formula: C6 H8 Fe N4 O3
• Calculated formula: C6 H8 Fe N4 O3
• SMILES: C1(=[Fe](C#[O])(N=O)N=O)N(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: 7.193 ± 0.011 Å
• b: 7.831 ± 0.012 Å
• c: 9.45 ± 0.015 Å
• α: 76.02 ± 0.016°
• β: 71.134 ± 0.016°
• γ: 76.597 ± 0.016°
• Cell volume: 481.9 ± 1.3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1202
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.2754
• Weighted residual factors for all reflections included in the refinement: 0.3008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No