Information card for entry 1505442

Structure parameters

• Formula: C50 H38 N6 O10
• Calculated formula: C50 H38 N6 O10
• SMILES: COC(=O)c1cc2Oc3nc(Oc4cc(cc(Oc5nc(Oc(c1)c2OCc1ccccc1)nc(n5)c1ccc(cc1)C)c4OCc1ccccc1)C(=O)OC)nc(n3)c1ccc(cc1)C
• Title of publication: Formation and conformational conversion of flattened partial cone oxygen bridged calix[2]arene[2]triazines.
• Authors of publication: Wang, Qi-Qiang; Wang, De-Xian; Zheng, Qi-Yu; Wang, Mei-Xiang
• Journal of publication: Organic letters
• Year of publication: 2007
• Journal volume: 9
• Journal issue: 15
• Pages of publication: 2847 - 2850
• a: 9.3404 ± 0.0019 Å
• b: 27.574 ± 0.006 Å
• c: 17.783 ± 0.004 Å
• α: 90°
• β: 102.76 ± 0.03°
• γ: 90°
• Cell volume: 4466.9 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1272
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1462
• Weighted residual factors for all reflections included in the refinement: 0.1741
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No