Information card for entry 2016611

Structure parameters

• Chemical name: 7-n-ethyl-2-methyl-1H-benzimidazole
• Formula: C10 H13 N3
• Calculated formula: C10 H13 N3
• SMILES: [nH]1c(nc2c(NCC)cccc12)C
• Title of publication: 1,3-Bis(ethylamino)-2-nitrobenzene, 1,3-bis(<i>n</i>-octylamino)-2-nitrobenzene and 4-ethylamino-2-methyl-1<i>H</i>-benzimidazole
• Authors of publication: Walczak, Christopher P.; Yonkey, Matthew M.; Squattrito, Philip J.; Mohanty, Dillip K.; Kirschbaum, Kristin
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o248 - o251
• a: 9.6166 ± 0.0003 Å
• b: 16.2072 ± 0.0005 Å
• c: 12.1236 ± 0.0003 Å
• α: 90°
• β: 93.278 ± 0.001°
• γ: 90°
• Cell volume: 1886.47 ± 0.1 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0482
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes