Information card for entry 4326136

Structure parameters

• Formula: C18 H32 Fe N6 O2
• Calculated formula: C18 H32 Fe N6 O2
• SMILES: N1(C(C)C)C(=[Fe](N=O)(=C2N(C(C)C)C=CN2C(C)C)N=O)N(C(C)C)C=C1
• 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: 9.306 ± 0.006 Å
• b: 14.002 ± 0.01 Å
• c: 16.898 ± 0.018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2202 ± 3 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0927
• Residual factor for significantly intense reflections: 0.0573
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No