Information card for entry 7112409

Structure parameters

• Formula: C13 H16 B F4 Fe N5 O3
• Calculated formula: C13 H16 B F4 Fe N5 O3
• SMILES: [Fe](N=O)(N=O)(N=O)=C1N(C)C=CN1c1c(cc(cc1C)C)C.[B](F)(F)(F)[F-]
• 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: 10.9146 ± 0.0013 Å
• b: 15.4743 ± 0.0018 Å
• c: 11.7202 ± 0.0014 Å
• α: 90°
• β: 114.907 ± 0.001°
• γ: 90°
• Cell volume: 1795.4 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• 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: 0.0432
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No