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Information card for entry 4501419
Preview
| Coordinates | 4501419.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C84 H334 Cl2 K2 N44 O159 |
|---|---|
| Calculated formula | C84 H80 Cl2 K2 N44 O32 |
| SMILES | [K]1234(Cl)([O]5=C6N7CN8C9=[O][K]%10%115(Cl)[O]=C5N%12C%13C%14N5CN9C5C8N8C(=O)N5CN%14C(=O)N%13CN5C9C%13N(C(=[O]%10)N9C%12)CN9C(N%10C%12C9N(CN%13C5=O)C(=O)N%12CN5C(=O)N(C8)C7C5N6C%10)=[O]%11)[O]=C5N6C7N8C(=O)N9C7N5CN5C(N7C%10C5N(C9)C(=O)N%10CN5C9C%10N(CN%11C(=[O]2)N2CN%12C(=[O]1)N(C6)C1C%12N(C(=O)N1C8)CN1C2C%11N(C1=O)CN%10C5=O)C(=[O]4)N9C7)=[O]3.c1cc(ccc1N(=O)=O)O.c1cc(ccc1N(=O)=O)O.c1cc(ccc1N(=O)=O)O.c1cc(ccc1N(=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 | 18.076 ± 0.005 Å |
| b | 30.754 ± 0.008 Å |
| c | 34.191 ± 0.009 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 19007 ± 9 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 62 |
| Hermann-Mauguin space group symbol | P n m a |
| Hall space group symbol | -P 2ac 2n |
| Residual factor for all reflections | 0.1992 |
| Residual factor for significantly intense reflections | 0.1063 |
| Weighted residual factors for significantly intense reflections | 0.283 |
| Weighted residual factors for all reflections included in the refinement | 0.3203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.953 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176432 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
4501419.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4501419.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. |
4501419.cif |
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Users of the data should acknowledge the original authors of the
structural data.