Information card for entry 2242545

Structure parameters

• Common name: 3-({4,6-bis[(5,5-dimethyl-3-oxocyclohex-1-en-1-yl)oxy]-1,3,5-triazin-2-yl}oxy)-5,5-dimethylcyclohex-2-en-1-one
• Chemical name: 3,3',3''-[(1,3,5-Triazine-2,4,6-triyl)tris(oxy)]tris(5,5-dimethylcyclohex-2-en-1-one)
• Formula: C27 H33 N3 O6
• Calculated formula: C27 H33 N3 O6
• SMILES: c1(nc(nc(n1)OC1=CC(=O)CC(C1)(C)C)OC1=CC(=O)CC(C)(C)C1)OC1=CC(=O)CC(C)(C)C1
• Title of publication: Crystal structure and Hirshfeld surface analysis of 3,3',3''-[(1,3,5-triazine-2,4,6-triyl)tris(oxy)]tris(5,5-dimethylcyclohex-2-en-1-one)
• Authors of publication: Atioğlu, Zeliha; Akkurt, Mehmet; Toze, Flavien A. A.; Mammadova, Gunay Z.; Panahova, Humay M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 7
• Pages of publication: 1035 - 1038
• a: 18.084 ± 0.002 Å
• b: 7.3858 ± 0.001 Å
• c: 20.614 ± 0.003 Å
• α: 90°
• β: 104.725 ± 0.005°
• γ: 90°
• Cell volume: 2662.9 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1156
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1589
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes