Information card for entry 4030140

Structure parameters

• Formula: C44 H74 N28 O26
• Calculated formula: C44 H58 N28 O26
• SMILES: C1N2C3C4N5C(=O)N3CN3C6(C)N1C(=O)N1C6(N(C3=O)CN3C6N(C1)C(=O)N1CN7C8N(C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(C5)C5C%12N(CN%12C%11(C%10(C)N(CN(C89)C7=O)C%12=O)C)C(=O)N5CN4C2=O)CN(C61)C3=O)C.O=N(=O)[O-].C(CCC[NH3+])[NH3+].O.O.O.O.O.O=N(=O)[O-].O.O.O
• Title of publication: Extended and contorted conformations of alkanediammonium ions in symmetrical α,α',δ,δ'-tetramethylcucurbit[6]uril cavity.
• Authors of publication: Yang, Bo; Zheng, Li-Mei; Gao, Zhong-Zheng; Xiao, Xin; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu; Liu, Jing-Xin; Wei, Gang
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 22
• Pages of publication: 11194 - 11198
• a: 21.163 ± 0.004 Å
• b: 14.201 ± 0.002 Å
• c: 20.285 ± 0.003 Å
• α: 90°
• β: 107.442 ± 0.005°
• γ: 90°
• Cell volume: 5816.1 ± 1.6 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: 0.1152
• Residual factor for significantly intense reflections: 0.0899
• Weighted residual factors for significantly intense reflections: 0.2742
• Weighted residual factors for all reflections included in the refinement: 0.314
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No