Information card for entry 2013992

Structure parameters

• Common name: 4,6-diphenyl-2-pyrimidinylamine
• Chemical name: 4,6-diphenyl-2-pyrimidinylamine
• Formula: C16 H13 N3
• Calculated formula: C16 H13 N3
• SMILES: n1c(nc(cc1c1ccccc1)c1ccccc1)N
• Title of publication: N—H···N hydrogen bonding in 4,6-diphenyl-2-pyrimidinylamine isolated from the plant <i>Justicia secunda</i> (Acanthaceae)
• Authors of publication: Gallagher, John F.; Goswami, Shyamaprosad; Chatterjee, Baidyanath; Jana, Subrata; Dutta, Kalyani
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 4
• Pages of publication: o229 - o231
• a: 7.8263 ± 0.0009 Å
• b: 10.8009 ± 0.0009 Å
• c: 15.7878 ± 0.0012 Å
• α: 83.457 ± 0.005°
• β: 77.039 ± 0.007°
• γ: 82.326 ± 0.007°
• Cell volume: 1284 ± 0.2 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 293 ± 1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.119
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes