Information card for entry 7200465

Structure parameters

• Formula: C16 H14 Cl N3 O5
• Calculated formula: C16 H14 Cl N3 O5
• SMILES: c1ccc2cccc(c2[nH+]1)NC(=O)Nc1ccccc1.Cl(=O)(=O)(=O)[O-]
• 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: 19.584 ± 0.005 Å
• b: 8.062 ± 0.0019 Å
• c: 20.523 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3240.3 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1926
• Residual factor for significantly intense reflections: 0.0785
• Weighted residual factors for significantly intense reflections: 0.1532
• Weighted residual factors for all reflections included in the refinement: 0.1806
• Goodness-of-fit parameter for all reflections included in the refinement: 1.24
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No