Information card for entry 4326138

Structure parameters

• Formula: C9 H16 B F4 Fe N5 O3
• Calculated formula: C9 H16 B F4 Fe N5 O3
• SMILES: [Fe](N=O)(N=O)(N=O)=C1N(C=CN1C(C)C)C(C)C.[B](F)(F)(F)[F-]
• 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: 9.1037 ± 0.0016 Å
• b: 15.299 ± 0.003 Å
• c: 11.452 ± 0.003 Å
• α: 90°
• β: 96.194 ± 0.01°
• γ: 90°
• Cell volume: 1585.7 ± 0.6 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0469
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.1083
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No