Information card for entry 8105607

Structure parameters

• Formula: C22 H16 N6 O
• Calculated formula: C22 H16 N6 O
• SMILES: c1cccc2c1C(=O)N(C2Nc1[nH]c2c(cccc2)n1)c1[nH]c2c(cccc2)n1
• Title of publication: Crystal structure of 3-((1H-benzo[d]imidazol-2-yl)amino)-2-(1H-benzo[d]imidazol-2-yl)isoindolin-1-one, C22H16N6O
• Authors of publication: Zeng, Dai; Xing, Ai-Ping; Wei, Jun-Jun; Chu, Yi-Xin; Zhang, Shu-Ling
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2019
• Journal volume: 234
• Journal issue: 2
• Pages of publication: 249 - 251
• a: 13.2081 ± 0.0005 Å
• b: 23.362 ± 0.0011 Å
• c: 12.2769 ± 0.0005 Å
• α: 90°
• β: 102.345 ± 0.004°
• γ: 90°
• Cell volume: 3700.7 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1191
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No