Information card for entry 2201328

Structure parameters

• Chemical name: 3-(Benzotriazol-1-yl)-p-nitropropiophenone
• Formula: C15 H12 N4 O3
• Calculated formula: C15 H12 N4 O3
• SMILES: n1(nnc2ccccc12)CCC(=O)c1ccc(N(=O)=O)cc1
• Title of publication: 3-(Benzotriazol-1-yl)-<i>p</i>-nitropropiophenone: sheets built from weak three-centred C—H···O hydrogen bonds
• Authors of publication: Low, John Nicolson; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Cuervo, Paola Andrea; Abonia, Rodrigo
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 7
• Pages of publication: o769 - o771
• a: 5.9554 ± 0.0002 Å
• b: 6.9671 ± 0.0003 Å
• c: 31.8248 ± 0.0013 Å
• α: 90°
• β: 96.856 ± 0.0017°
• γ: 90°
• Cell volume: 1311.03 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.1018
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.155
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes