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Information card for entry 4501428
Preview
Coordinates | 4501428.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C42 H54 K2 N24 O29 |
---|---|
Calculated formula | C42 H40 K2 N24 O27 |
SMILES | [K]1234([OH2])([OH2])[O]=C5N6C7C8N5CN5C(=[O]1)N1C9C5N5CN8C8=[O][K]%10%11%12([OH2])[O]=C5N9CN5C9C%13N(C(=[O]2)N9C1)CN1C(=[O]3)N2C3C1N(CN%13C5=[O]%10)C(=[O]%11)N3CN1C3C(N(C(=[O]4)N3C2)C6)N(C1=[O]%12)CN78.O.O.c1cc(ccc1N(=O)=O)O.c1cc(ccc1N(=O)=O)O.N(=O)(=O)[O-].N(=O)(=O)[O-] |
Title of publication | Coordination and Supramolecular Self-Assemblies of Alkali and Alkaline Earth Metal Ions to Cucurbit[5]uril in the Presence of Nitrophenol |
Authors of publication | Chen, Kai; Feng, Xing; Liang, Li-Li; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu |
Journal of publication | Crystal Growth & Design |
Year of publication | 2011 |
Journal volume | 11 |
Journal issue | 12 |
Pages of publication | 5712 |
a | 12.0327 ± 0.0018 Å |
b | 16.188 ± 0.002 Å |
c | 28.931 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5635.3 ± 1.3 Å3 |
Cell temperature | 223 ± 2 K |
Ambient diffraction temperature | 223 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0647 |
Residual factor for significantly intense reflections | 0.0525 |
Weighted residual factors for significantly intense reflections | 0.1375 |
Weighted residual factors for all reflections included in the refinement | 0.1458 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
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/4501428.html
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Users of the data should acknowledge the original authors of the
structural data.