Information card for entry 1549948

Structure parameters

• Common name: 2-propyl-1H-benzimidazole
• Formula: C10 H12 N2
• Calculated formula: C10 H12 N2
• SMILES: [nH]1c(nc2c1cccc2)CCC
• Title of publication: Conformational aspects of polymorphs and phases of 2-propyl-1<i>H</i>-benzimidazole
• Authors of publication: Zuñiga, Fco. Javier; Cruz-Cabeza, Aurora J.; Aretxabaleta, Xabier M.; de la Pinta, Noelia; Breczewski, Tomasz; Quesada-Moreno, María Mar; Avilés-Moreno, Juan Ramón; López-González, Juan Jesús; Claramunt, Rosa M.; Elguero, Jose
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 6
• a: 9.0006 ± 0.0002 Å
• b: 20.7778 ± 0.0004 Å
• c: 9.7487 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1823.13 ± 0.07 ų
• Cell temperature: 200 ± 0.1 K
• Ambient diffraction temperature: 200 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0315
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.044
• Weighted residual factors for all reflections included in the refinement: 0.0441
• Goodness-of-fit parameter for significantly intense reflections: 3.08
• Goodness-of-fit parameter for all reflections included in the refinement: 3.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No