Information card for entry 2014725

Structure parameters

• Chemical name: 4,5,6,8,9-Pentachloropyrimido[1,2a][1,8]naphthyridin-10-one
• Formula: C11 H2 Cl5 N3 O
• Calculated formula: C11 H2 Cl5 N3 O
• SMILES: c12c(c(ccn1)Cl)C(=C(C1=NC(=C(C(=O)N21)Cl)Cl)Cl)Cl
• Title of publication: 4,5,6,8,9-Pentachloropyrimido[1,2-<i>a</i>][1,8]naphthyridin-10-one
• Authors of publication: Bortoluzzi, Adailton J.; Joussef, Antonio C.; Silva, Luiz E.; Rebelo, Ricardo A.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o1 - o3
• a: 16.453 ± 0.003 Å
• b: 7.173 ± 0.001 Å
• c: 22.368 ± 0.003 Å
• α: 90°
• β: 107.26 ± 0.02°
• γ: 90°
• Cell volume: 2520.9 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.0461
• Residual factor for significantly intense reflections: 0.0353
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes