Information card for entry 7219470

Structure parameters

• Common name: TPymT
• Chemical name: 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine
• Formula: C15 H9 N9
• Calculated formula: C15 H9 N9
• SMILES: n1c(nc(nc1c1ncccn1)c1ncccn1)c1ncccn1
• Title of publication: Elucidating the elusive crystal structure of 2,4,6-tris(2-pyrimidyl)-1,3,5-triazine
• Authors of publication: Safin, Damir A.; Tumanov, Nikolay A.; Leitch, Alicea A.; Brusso, Jaclyn L.; Filinchuk, Yaroslav; Murugesu, Muralee
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 10
• Pages of publication: 2190
• a: 10.42385 ± 0.00017 Å
• b: 10.42385 ± 0.00017 Å
• c: 21.7533 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2046.97 ± 0.05 ų
• Cell temperature: 295 K
• Ambient diffraction temperature: 295 K
• Number of distinct elements: 3
• Space group number: 144
• Hermann-Mauguin space group symbol: P 31
• Hall space group symbol: P 31
• Residual factor R(I) for significantly intense reflections: 13.4694
• Goodness-of-fit parameter for all reflections: 4.3639
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No