Information card for entry 7200468

Structure parameters

• Formula: C16 H12 N2 O2
• Calculated formula: C16 H12 N2 O2
• SMILES: c1(ccccc1)NC(=O)Oc1cccc2c1nccc2
• 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: 9.8403 ± 0.0008 Å
• b: 10.5515 ± 0.0011 Å
• c: 13.0173 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1351.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1121
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1478
• Weighted residual factors for all reflections included in the refinement: 0.183
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No