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Information card for entry 4501430
Preview
| Coordinates | 4501430.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C42 H52 K2 N24 O28 |
|---|---|
| Calculated formula | C42 H40 K2 N24 O26 |
| SMILES | O.O.O.O.[K]1234[O]=C5N6C7C8N5CN5C(=[O]1)N1C9C5N5CN8C8N7CN7C%10C%11N(CN%12C(=[O]3)N3CN%13C(N(C1)C1C%13N%13C%14=[O][K]%15([O]=8)([O]=C5N9CN1%14)[O]=C1N(C%13)C3C%12N1CN%11C7=[O]%15)=[O]2)C(=[O]4)N%10C6.c1(cccc(c1)N(=O)=O)O.c1(cc(ccc1)N(=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 | 11.898 ± 0.002 Å |
| b | 15.873 ± 0.003 Å |
| c | 14.603 ± 0.003 Å |
| α | 90° |
| β | 90.604 ± 0.002° |
| γ | 90° |
| Cell volume | 2757.7 ± 0.9 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.0435 |
| Residual factor for significantly intense reflections | 0.0414 |
| Weighted residual factors for significantly intense reflections | 0.1132 |
| Weighted residual factors for all reflections included in the refinement | 0.1152 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.033 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179545 (current) | 2016-03-24 | cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/14. |
4501430.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501430.cif |
| 34896 | 2012-02-26 | ../uploads/cif-deposit/cod/cif Adding structures of 4501419, 4501420, 4501421, 4501422, 4501423, 4501424, 4501425, 4501426, 4501427, 4501428, 4501429, 4501430 via cif-deposit CGI script. |
4501430.cif |
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Users of the data should acknowledge the original authors of the
structural data.