Information card for entry 2234039

Structure parameters

• Chemical name: 2,4-Dichloro-7-fluoroquinazoline
• Formula: C8 H3 Cl2 F N2
• Calculated formula: C8 H3 Cl2 F N2
• SMILES: Clc1nc(Cl)nc2c1ccc(F)c2
• Title of publication: 2,4-Dichloro-7-fluoroquinazoline
• Authors of publication: Gao, Feng; Hu, Yun-Fei; Wang, Jin-Long
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o740
• a: 3.8257 ± 0.0003 Å
• b: 15.0664 ± 0.0009 Å
• c: 14.3453 ± 0.0006 Å
• α: 90°
• β: 95.102 ± 0.005°
• γ: 90°
• Cell volume: 823.58 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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 all reflections: 0.0549
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes