Information card for entry 2012085

Structure parameters

• Chemical name: 2-Amino-4-(pyrid-4-yl)pyrimidine 4-aminobenzoic acid
• Formula: C16 H15 N5 O2
• Calculated formula: C16 H15 N5 O2
• SMILES: n1c(N)nc(cc1)c1ccncc1.c1(C(=O)O)ccc(N)cc1
• Title of publication: 2-Amino-4-(4-pyridyl)pyrimidine and the 1:1 adduct with 4-aminobenzoic acid
• Authors of publication: Daniel E. Lynch; Ian McClenaghan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 7
• Pages of publication: 830 - 832
• a: 7.881 ± 0.002 Å
• b: 26.354 ± 0.005 Å
• c: 7.297 ± 0.002 Å
• α: 90°
• β: 102.04 ± 0.03°
• γ: 90°
• Cell volume: 1482.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.077
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for all reflections included in the refinement: 0.123
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes