Information card for entry 2239975

Structure parameters

• Chemical name: 5,5'-[(4-Fluorophenyl)methylene]bis[6-amino-1,3-dimethylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione]
• Formula: C19 H21 F N6 O4
• Calculated formula: C19 H21 F N6 O4
• SMILES: O=C1N(C(=O)N(C(=C1C(C1=C(N(C(=O)N(C1=O)C)C)N)c1ccc(F)cc1)N)C)C
• Title of publication: Crystal structure of 5,5'-[(4-fluorophenyl)methylene]bis[6-amino-1,3-dimethylpyrimidine-2,4(1<i>H</i>,3<i>H</i>)-dione]
• Authors of publication: Sharma, Naresh; Brahmachari, Goutam; Banerjee, Bubun; Kant, Rajni; Gupta, Vivek K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: o1098 - o1099
• a: 14.6208 ± 0.0006 Å
• b: 11.3324 ± 0.0007 Å
• c: 22.641 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3751.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes