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Information card for entry 4030138
Preview
Coordinates | 4030138.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C50 H86 N28 O26 |
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Calculated formula | C50 H70 N28 O26 |
SMILES | CC12C3(N4CN5C6N7CN3C(=O)N1CN1C3N(C(=O)N8C3N(C1=O)CN1C(=O)N3CN9C%10(C)C%11(C)N(CN%12C(=O)N%13C%14N(CN(C7=O)C6N(C%13)C5=O)C(=O)N(C%12%14)CN%11C9=O)C(=O)N%10CN5C3C1N(C8)C5=O)CN2C4=O)C.C(CCCC[NH3+])CCCCC[NH3+].N(=O)(=O)[O-].O.O.O.O.N(=O)(=O)[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 | 11.6609 ± 0.0012 Å |
b | 12.215 ± 0.0013 Å |
c | 12.4769 ± 0.0013 Å |
α | 94.292 ± 0.004° |
β | 111.107 ± 0.003° |
γ | 104.547 ± 0.004° |
Cell volume | 1577.7 ± 0.3 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0917 |
Residual factor for significantly intense reflections | 0.0679 |
Weighted residual factors for significantly intense reflections | 0.2144 |
Weighted residual factors for all reflections included in the refinement | 0.2481 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4030138.html
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Users of the data should acknowledge the original authors of the
structural data.