Information card for entry 7219473

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: n1cccnc1c1nc(c2ncccn2)nc(c2ncccn2)n1
• 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: 10.4339 ± 0.001 Å
• b: 10.4339 ± 0.001 Å
• c: 21.467 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2023.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 3
• Space group number: 152
• Hermann-Mauguin space group symbol: P 31 2 1
• Hall space group symbol: P 31 2"
• Residual factor for all reflections: 0.1748
• Residual factor for significantly intense reflections: 0.1119
• Weighted residual factors for significantly intense reflections: 0.2604
• Weighted residual factors for all reflections included in the refinement: 0.3366
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No