Information card for entry 8105915

Structure parameters

• Formula: C10 H13 N3
• Calculated formula: C10 H13 N3
• SMILES: c12cccnc1nc(C(C)(C)C)[nH]2
• Title of publication: Crystal structure of 2-tert-butyl-1H-imidazo[4,5-b]pyridine, C10H13N3
• Authors of publication: Huang, Guo-Ling; Chen, Xiu-Wen; Chen, Lu; Li, Yi-Biao
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 5
• Pages of publication: 991 - 992
• a: 9.4795 ± 0.0007 Å
• b: 10.7585 ± 0.001 Å
• c: 18.8783 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1925.3 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0788
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1883
• Weighted residual factors for all reflections included in the refinement: 0.1959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No