Information card for entry 2010066

Structure parameters

• Formula: C12 H10 Cl N3 O
• Calculated formula: C12 H10 Cl N3 O
• SMILES: O=C(Nc1ccncc1)Nc1ccc(cc1)Cl
• Title of publication: Structures of (1) <i>N</i>-(2-pyridyl)-, (2) <i>N</i>-(3-pyridyl)- and (3) <i>N</i>-(4-pyridyl)-<i>N</i>'-(4-chlorophenyl)urea
• Authors of publication: Magueres, P.Le.; Ouahab, L.; Hocquet, A.; Fournier, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 9
• Pages of publication: 1507 - 1511
• a: 7 ± 0.01 Å
• b: 12.813 ± 0.002 Å
• c: 12.524 ± 0.002 Å
• α: 90°
• β: 94.3 ± 0.05°
• γ: 90°
• Cell volume: 1120.1 ± 1.6 ų
• Cell temperature: 293 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.063
• Goodness-of-fit parameter for significantly intense reflections: 1.546
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No