Information card for entry 7200464

Structure parameters

• Formula: C16 H13 N3 O
• Calculated formula: C16 H13 N3 O
• SMILES: c1ccccc1NC(=O)Nc1cccc2c1cccn2
• 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: 12.3447 ± 0.0003 Å
• b: 4.5957 ± 0.0001 Å
• c: 11.4845 ± 0.0003 Å
• α: 90°
• β: 95.416 ± 0.002°
• γ: 90°
• Cell volume: 648.64 ± 0.03 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0272
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.0639
• Weighted residual factors for all reflections included in the refinement: 0.0646
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No