Information card for entry 4025470

Structure parameters

• Formula: C48 H40 Cl2 N10
• Calculated formula: C48 H40 Cl2 N10
• SMILES: Clc1nc2N(Cc3cc(CN(Cc4ccccc4)c4nc(Cl)nc(N(c5cc(N(c(n2)n1)Cc1ccccc1)ccc5)Cc1ccccc1)n4)ccc3)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: 11.901 ± 0.002 Å
• b: 11.962 ± 0.002 Å
• c: 17.577 ± 0.004 Å
• α: 90.87 ± 0.03°
• β: 108.35 ± 0.03°
• γ: 116.8 ± 0.03°
• Cell volume: 2083.1 ± 1.1 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: 0.0767
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1131
• Weighted residual factors for all reflections included in the refinement: 0.1199
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No