Information card for entry 1551751

Structure parameters

• Chemical name: 1-(propa-1,2-dienyl)-1H-benzo(d) imidazole-2-carbaldehyde
• Formula: C11 H8 N2 O
• Calculated formula: C11 H8 N2 O
• SMILES: n1(c2c(nc1C=O)cccc2)C=C=C
• Title of publication: Crystal Structure of 1-(Propa-1,2-dienyl)-1H-benzo(d)imidazole-2-carbaldehyde
• Authors of publication: SELVANAYAGAM, S.; SRIDHAR, B.; RAVIKUMAR, K.; KATHIRAVAN, S.; RAGHUNATHAN, R.
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2010
• Journal volume: 26
• Pages of publication: 59
• a: 3.9124 ± 0.0008 Å
• b: 15.082 ± 0.003 Å
• c: 15.407 ± 0.003 Å
• α: 90°
• β: 91.784 ± 0.004°
• γ: 90°
• Cell volume: 908.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0602
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No