Information card for entry 4025464

Structure parameters

• Formula: C34 H44 N8 O4
• Calculated formula: C34 H44 N8 O4
• SMILES: c12nc(nc(n1)OCc1cc(COc3nc(nc(n3)OCc3cc(CO2)ccc3)N(CCC)CCC)ccc1)N(CCC)CCC
• Title of publication: Synthesis, Structure, and Functionalization of Homo Heterocalix[2]arene[2]triazines: Versatile Conformation and Cavity Structures Regulated by the Bridging Elements
• Authors of publication: Yin Chen; De-Xian Wang; Zhi-Tang Huang; Mei-Xiang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2010
• Journal volume: 75
• Pages of publication: 3786 - 3796
• a: 8.0502 ± 0.0016 Å
• b: 10.501 ± 0.002 Å
• c: 11.409 ± 0.002 Å
• α: 117.05 ± 0.03°
• β: 94.98 ± 0.03°
• γ: 99.2 ± 0.03°
• Cell volume: 833.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1083
• Residual factor for significantly intense reflections: 0.0856
• Weighted residual factors for significantly intense reflections: 0.2196
• Weighted residual factors for all reflections included in the refinement: 0.2388
• Goodness-of-fit parameter for all reflections included in the refinement: 1.173
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No