Information card for entry 8102410

Structure parameters

• Chemical name: 2-((1H-benzo[d]imidazol-1-yl)methyl) isoindoline-1,3-dione
• Formula: C16 H11 N3 O2
• Calculated formula: C16 H11 N3 O2
• SMILES: O=C1N(C(=O)c2c1cccc2)Cn1cnc2c1cccc2
• Title of publication: Crystal structure of 2-((1H-benzo[d]imidazol-1-yl)methyl)isoindoline-1,3-dione, C16H11N3O2
• Authors of publication: Su-Qing Wang; Fang-Fang Jian; Huan-Qiang Liu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2010
• Journal volume: 225
• Journal issue: 2
• Pages of publication: 305
• a: 10.5682 ± 0.0011 Å
• b: 23.03 ± 0.002 Å
• c: 5.1985 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1265.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0378
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0704
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No