Information card for entry 2229984

Structure parameters

• Chemical name: 1,3-Bis(prop-2-ynyl)-1<i>H</i>-1,3-benzimidazol-2(3<i>H</i>)-one
• Formula: C13 H10 N2 O
• Calculated formula: C13 H10 N2 O
• SMILES: O=C1N(c2ccccc2N1CC#C)CC#C
• Title of publication: 1,3-Bis(prop-2-ynyl)-1<i>H</i>-1,3-benzimidazol-2(3<i>H</i>)-one
• Authors of publication: Ouzidan, Younes; Kandri Rodi, Youssef; Jasinski, Jerry P.; Butcher, Raymond J.; Golen, James A.; El Ammari, Lahcen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 5
• Pages of publication: o1091
• a: 7.7398 ± 0.0004 Å
• b: 17.1869 ± 0.0009 Å
• c: 8.4856 ± 0.0005 Å
• α: 90°
• β: 101.459 ± 0.006°
• γ: 90°
• Cell volume: 1106.28 ± 0.11 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0402
• Weighted residual factors for significantly intense reflections: 0.0975
• Weighted residual factors for all reflections included in the refinement: 0.1038
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes