Information card for entry 2228323

Structure parameters

• Chemical name: Trimethyl 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(azanediyl)]triacetate
• Formula: C12 H18 N6 O6
• Calculated formula: C12 H18 N6 O6
• SMILES: n1c(nc(nc1NCC(=O)OC)NCC(=O)OC)NCC(=O)OC
• Title of publication: Trimethyl 2,2',2''-[1,3,5-triazine-2,4,6-triyltris(azanediyl)]triacetate
• Authors of publication: Vilela, Sérgio M. F.; Almeida Paz, Filipe A.; Tomé, João P. C.; Bermudez, Verónica de Zea; Cavaleiro, José A. S.; Rocha, João
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 12
• Pages of publication: o3243 - o3244
• a: 24.0808 ± 0.0011 Å
• b: 9.4111 ± 0.0004 Å
• c: 15.5791 ± 0.0007 Å
• α: 90°
• β: 116.018 ± 0.003°
• γ: 90°
• Cell volume: 3172.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0775
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes