Information card for entry 7200466

Structure parameters

• Formula: C16 H13 N3 O
• Calculated formula: C16 H13 N3 O
• SMILES: c1ccc2cccc(c2n1)NC(=O)Nc1ccccc1
• Title of publication: Formation of symmetry non-equivalent molecules in urea and carbamate derivatives: the role of anion
• Authors of publication: Kalita, Dipjyoti; Sarma, Rupam; Baruah, Jubaraj B.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 803
• a: 19.5575 ± 0.0015 Å
• b: 8.7354 ± 0.0007 Å
• c: 17.3377 ± 0.0018 Å
• α: 90°
• β: 113.379 ± 0.005°
• γ: 90°
• Cell volume: 2718.8 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.172
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.1124
• Weighted residual factors for all reflections included in the refinement: 0.1493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No