Information card for entry 2234040

Structure parameters

• Chemical name: 2,2'-{[4,6-Bis(octylamino)-1,3,5-triazin-2-yl]azanediyl}diethanol
• Formula: C23 H46 N6 O2
• Calculated formula: C23 H46 N6 O2
• SMILES: OCCN(c1nc(nc(n1)NCCCCCCCC)NCCCCCCCC)CCO
• Title of publication: 2,2'-{[4,6-Bis(octylamino)-1,3,5-triazin-2-yl]azanediyl}diethanol
• Authors of publication: Sun, Hong-Hua; Hu, Zhi-Yong; Cao, Duan-Lin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o618
• a: 8.333 ± 0.003 Å
• b: 9.526 ± 0.003 Å
• c: 17.182 ± 0.006 Å
• α: 100.144 ± 0.007°
• β: 100.741 ± 0.005°
• γ: 102.109 ± 0.005°
• Cell volume: 1276.9 ± 0.8 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes