Information card for entry 4326139

Structure parameters

• Formula: C15 H21 Fe N4 O2 S
• Calculated formula: C15 H21 Fe N4 O2 S
• SMILES: [Fe](Sc1ccccc1)(N=O)(N=O)=C1N(C=CN1C(C)C)C(C)C
• 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: 9.268 ± 0.003 Å
• b: 10.074 ± 0.003 Å
• c: 10.983 ± 0.004 Å
• α: 91.349 ± 0.004°
• β: 97.626 ± 0.004°
• γ: 117.24 ± 0.004°
• Cell volume: 899.5 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0959
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No