Information card for entry 4025471

Structure parameters

• Formula: C58 H64 N12
• Calculated formula: C58 H64 N12
• SMILES: c12nc(nc(n2)N(CC)CC)N(Cc2ccccc2)Cc2cc(ccc2)CN(c2nc(nc(n2)N(CC)CC)N(Cc2ccccc2)Cc2cc(CN1Cc1ccccc1)ccc2)Cc1ccccc1
• 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: 10.748 ± 0.002 Å
• b: 11.622 ± 0.002 Å
• c: 12.647 ± 0.003 Å
• α: 115.77 ± 0.03°
• β: 98.47 ± 0.03°
• γ: 103.57 ± 0.03°
• Cell volume: 1325.7 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.165
• Residual factor for significantly intense reflections: 0.0991
• Weighted residual factors for significantly intense reflections: 0.2256
• Weighted residual factors for all reflections included in the refinement: 0.2518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.284
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No