Information card for entry 7218966

Structure parameters

• Formula: C14 H12 N2 O3
• Calculated formula: C14 H12 N2 O3
• SMILES: O=C(c1ccc(N(=O)=O)cc1)NCc1ccccc1
• Title of publication: IR spectroscopy as a probe for C–H⋯X hydrogen bonded supramolecular synthons
• Authors of publication: Saha, Subhankar; Rajput, Lalit; Joseph, Sumy; Mishra, Manish Kumar; Ganguly, Somnath; Desiraju, Gautam R.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 6
• Pages of publication: 1273
• a: 4.822 ± 0.002 Å
• b: 22.257 ± 0.01 Å
• c: 11.408 ± 0.005 Å
• α: 90°
• β: 93.364 ± 0.004°
• γ: 90°
• Cell volume: 1222.2 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0614
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1596
• Weighted residual factors for all reflections included in the refinement: 0.1799
• Goodness-of-fit parameter for all reflections included in the refinement: 0.872
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No