Information card for entry 1549949

Structure parameters

• Common name: 2-propyl-1H-benzimidazole
• Formula: C10 H12 N2
• Calculated formula: C10 H12 N2
• SMILES: c1(CCC)[nH]c2ccccc2n1
• 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: 8.6825 ± 0.0008 Å
• b: 42.095 ± 0.006 Å
• c: 9.7523 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3564.4 ± 0.7 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0642
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for significantly intense reflections: 3.57
• Goodness-of-fit parameter for all reflections included in the refinement: 3.53
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No