Information card for entry 4516857

Structure parameters

• Formula: C11 H13 B F4 N2 O
• Calculated formula: C11 H13 B F4 N2 O
• SMILES: [nH+]1cn(cc1)CCOc1ccccc1.[B](F)(F)(F)[F-]
• Title of publication: From Imidazole toward Imidazolium Salts and N-Heterocyclic Carbene Ligands: Electronic and Geometrical Redistribution.
• Authors of publication: Vellé, Alba; Cebollada, Andrea; Macías, Ramón; Iglesias, Manuel; Gil-Moles, María; Sanz Miguel, Pablo J.
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 1392 - 1399
• a: 5.6463 ± 0.0003 Å
• b: 8.2933 ± 0.0004 Å
• c: 26.5684 ± 0.0014 Å
• α: 90°
• β: 93.68 ± 0.001°
• γ: 90°
• Cell volume: 1241.54 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No