Information card for entry 4025472

Structure parameters

• Formula: C23 H17 Cl2 N8 O2
• Calculated formula: C23 H18 Cl2 N8 O2
• SMILES: Clc1nc2nc(Oc3cc(Oc4nc(N(C(=C)C)Cc5cc(CN2)ccc5)nc(Cl)n4)ccc3)n1
• 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: 10.157 ± 0.002 Å
• b: 18.673 ± 0.004 Å
• c: 12.825 ± 0.003 Å
• α: 90°
• β: 95.33 ± 0.03°
• γ: 90°
• Cell volume: 2421.9 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.098
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1526
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No