Information card for entry 4516855

Structure parameters

• Formula: C11 H12 N2 O
• Calculated formula: C11 H12 N2 O
• SMILES: n1cn(cc1)CCOc1ccccc1
• 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: 5.5786 ± 0.0008 Å
• b: 7.5398 ± 0.0011 Å
• c: 23.223 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 976.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No