Information card for entry 4033536

Structure parameters

• Formula: C31 H32 Cl2 N10 O8
• Calculated formula: C31 H32 Cl2 N10 O8
• SMILES: Clc1nc2Oc3cc(Oc4nc(Cl)nc(NN(c5cccc(N(Nc(n2)n1)C(=O)OC(C)(C)C)c5)C(=O)OC(C)(C)C)n4)cc(c3)C(=O)OCC
• Title of publication: Synthesis and Structure of Functionalized Homo Heteracalix[2]arene[2]triazines: Effect of All Heteroatom Bridges on Macrocyclic Conformation.
• Authors of publication: Liang, Dong-Dong; Wang, Mei-Xiang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 6
• Pages of publication: 3316 - 3324
• a: 13.9437 ± 0.0007 Å
• b: 15.3663 ± 0.0009 Å
• c: 18.6515 ± 0.0013 Å
• α: 90°
• β: 90.378 ± 0.004°
• γ: 90°
• Cell volume: 3996.2 ± 0.4 ų
• Cell temperature: 173.15 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2221
• Weighted residual factors for all reflections included in the refinement: 0.2285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.215
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No