Information card for entry 4023995

Structure parameters

• Formula: C37 H26 Cl2 N6 O9
• Calculated formula: C37 H26 Cl2 N6 O9
• SMILES: Clc1nc2nc(n1)Oc1cc(Oc3nc(nc(Cl)n3)Oc3cc(O2)cc(c3)C(=O)OCc2ccccc2)cc(c1)C(=O)OCc1ccccc1.O=C(C)C
• Title of publication: Synthesis and Structure of Upper-Rim 1,3-Alternate Tetraoxacalix[2]arene[2]triazine Azacrowns and Change of Cavity in Response to Fluoride Anion
• Authors of publication: Bao-Yong Hou; De-Xian Wang; Hai-Bo Yang; Qi-Yu Zheng; Mei-Xiang Wang
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2007
• Journal volume: 72
• Pages of publication: 5218 - 5226
• a: 11.783 ± 0.002 Å
• b: 16.808 ± 0.003 Å
• c: 18.441 ± 0.004 Å
• α: 90°
• β: 93.81 ± 0.03°
• γ: 90°
• Cell volume: 3644.3 ± 1.3 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: 0.1474
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1635
• Weighted residual factors for all reflections included in the refinement: 0.2006
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No