Information card for entry 7112407

Structure parameters

• Formula: C14 H16 Fe N4 O3
• Calculated formula: C14 H16 Fe N4 O3
• SMILES: [Fe](N=O)(N=O)(=C1N(C)C=CN1c1c(cc(cc1C)C)C)C#[O]
• Title of publication: A dinitrosyl iron complex as a platform for metal-bound imidazole to N-heterocyclic carbene conversion.
• Authors of publication: Hsieh, Chung-Hung; Pulukkody, Randara; Darensbourg, Marcetta Y.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2013
• Journal volume: 49
• Journal issue: 81
• Pages of publication: 9326 - 9328
• a: 10.3 ± 0.002 Å
• b: 10.581 ± 0.002 Å
• c: 15.189 ± 0.003 Å
• α: 90°
• β: 103.23 ± 0.002°
• γ: 90°
• Cell volume: 1611.4 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0285
• Residual factor for significantly intense reflections: 0.0258
• Weighted residual factors for significantly intense reflections: 0.0725
• Weighted residual factors for all reflections included in the refinement: 0.0746
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No