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Information card for entry 4030141
Preview
Coordinates | 4030141.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C48 H86 N28 O28 |
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Calculated formula | C48 H66 N28 O28 |
SMILES | C1N2C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N1C1C%12N%12CN%13C%11(C%10(C)N(CN%10C9C8N(CN8C7C6N(CN6C5(C4(C)N(CN4C3C2N(CN1C%12=O)C4=O)C6=O)C)C8=O)C%10=O)C%13=O)C.C(CCCCCCC[NH3+])[NH3+].N(=O)(=O)[O-].N(=O)(=O)[O-].O.O.O.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 | 12.3509 ± 0.0018 Å |
b | 12.4048 ± 0.0019 Å |
c | 21.735 ± 0.003 Å |
α | 104.345 ± 0.005° |
β | 97.559 ± 0.005° |
γ | 93.494 ± 0.005° |
Cell volume | 3183 ± 0.8 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 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 | 0.0972 |
Residual factor for significantly intense reflections | 0.062 |
Weighted residual factors for significantly intense reflections | 0.1802 |
Weighted residual factors for all reflections included in the refinement | 0.2163 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
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/4030141.html
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Users of the data should acknowledge the original authors of the
structural data.