Information card for entry 4035163

Structure parameters

• Formula: C30 H37 N11 O7
• Calculated formula: C30 H37 N11 O7
• SMILES: O1c2nc(nc(OCCCC)n2)NNc2cc(NNc3nc(Oc4c(N(=O)=O)c1ccc4)nc(OCCCC)n3)ccc2.O1CCCC1
• 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: 14.1376 ± 0.0005 Å
• b: 12.3877 ± 0.0005 Å
• c: 18.7603 ± 0.0007 Å
• α: 90°
• β: 94.69 ± 0.004°
• γ: 90°
• Cell volume: 3274.5 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0847
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1748
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No