Information card for entry 2007386

Structure parameters

• Chemical name: 8-Chloro-5-(4-chlorophenyl)-5H-indeno[1,2d]pyrimidine
• Formula: C17 H10 Cl2 N2
• Calculated formula: C17 H10 Cl2 N2
• SMILES: Clc1ccc(cc1)C1c2ccc(Cl)cc2c2ncncc12
• Title of publication: 8-Chloro-5-(4-chlorophenyl)-5<i>H</i>-indeno-[1,2-<i>d</i>]pyrimidine
• Authors of publication: Caruso, Francesco; Rossi, Miriam
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 842 - 844
• a: 11.922 ± 0.001 Å
• b: 18.963 ± 0.002 Å
• c: 12.826 ± 0.001 Å
• α: 90°
• β: 90.83 ± 0.01°
• γ: 90°
• Cell volume: 2899.4 ± 0.5 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for all reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.056
• Goodness-of-fit parameter for all reflections: 0.986
• Goodness-of-fit parameter for significantly intense reflections: 0.986
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No