Information card for entry 2241221

Structure parameters

• Chemical name: 4,4',4''-(1,3,5-Triazine-2,4,6-triyl)tripyridinium trichloride 2.5-hydrate
• Formula: C18 H20 Cl3 N6 O2.5
• Calculated formula: C18 H20 Cl3 N6 O2.5
• SMILES: [Cl-].[Cl-].[Cl-].O.O.n1c(nc(nc1c1cc[nH+]cc1)c1cc[nH+]cc1)c1cc[nH+]cc1.O
• Title of publication: Crystal structure of 4,4',4''-(1,3,5-triazine-2,4,6-triyl)tripyridinium trichloride 2.5-hydrate
• Authors of publication: Ling, Bo-Kai; Feng, Xiao-Long; Li, Yang; Luan, Tian-Gang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 11
• Pages of publication: o858 - o859
• a: 10.6042 ± 0.0001 Å
• b: 14.6447 ± 0.0001 Å
• c: 27.7906 ± 0.0003 Å
• α: 90°
• β: 98.31 ± 0.001°
• γ: 90°
• Cell volume: 4270.44 ± 0.07 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0291
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0759
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes