Information card for entry 2211115

Structure parameters

• Common name: 4,6-Diphenyl-pyrimidin-2-yl-amine
• Chemical name: 4,6-Diphenylpyrimidin-2-ylamine
• Formula: C16 H13 N3
• Calculated formula: C16 H13 N3
• SMILES: n1c(cc(nc1N)c1ccccc1)c1ccccc1
• Title of publication: A monoclinic polymorph of 4,6-diphenylpyrimidin-2-ylamine
• Authors of publication: Hoong-Kun Fun; Shyamaprosad Goswami; Subrata Jana; Suchada Chantrapromma
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 11
• Pages of publication: o5332 - o5334
• a: 18.8775 ± 0.0006 Å
• b: 7.3316 ± 0.0002 Å
• c: 21.3634 ± 0.0007 Å
• α: 90°
• β: 123.413 ± 0.002°
• γ: 90°
• Cell volume: 2468.06 ± 0.14 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 3
• 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: 0.1691
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2184
• Weighted residual factors for all reflections included in the refinement: 0.2936
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes