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Information card for entry 7227912
Preview
| Coordinates | 7227912.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | {Cd(H2O)5(D-Met)@TMeQ[6]}.(NO3)2.10H2O |
|---|---|
| Chemical name | complex3 |
| Formula | C45 H84 Cd N27 O35 S |
| Calculated formula | C45 H55 Cd N27 O35 S |
| SMILES | C12C3N4CN5C6C7N(CN8C9(C%10(C)N(CN%11C%12C%13N(CN%14C%15C%16N(CN%17C%18(C(C)(N(CN1C4=O)C%17=O)N1CN2C(=O)N3CN6C(=O)N7CN9C(=O)N%10CN%12C(=O)N%13CN%15C(=O)N%16CN%18C1=O)C)C%14=O)C%11=O)C8=O)C)C5=O.CSCC[C@H](C(=O)O[Cd]([OH2])([OH2])([OH2])([OH2])[OH2])[NH3+].O=N(=O)[O-].O.O.O.O.O.O.O.O.O.O.N(=O)(=O)[O-] |
| Title of publication | Supramolecular complexes of α,α′,δ,δ′-tetramethyl-cucurbit[6]uril binding with enantiomeric amino acids |
| Authors of publication | Shan, Pei-Hui; Tu, Shi-Chun; Lin, Rui-Lian; Tao, Zhu; Liu, Jing-Xin; Xiao, Xin |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| Journal volume | 19 |
| Journal issue | 16 |
| Pages of publication | 2168 |
| a | 11.9992 ± 0.0009 Å |
| b | 12.9523 ± 0.0005 Å |
| c | 12.967 ± 0.0005 Å |
| α | 117.184 ± 0.001° |
| β | 105.147 ± 0.002° |
| γ | 93.662 ± 0.002° |
| Cell volume | 1690.55 ± 0.16 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 1 |
| Hermann-Mauguin space group symbol | P 1 |
| Hall space group symbol | P 1 |
| Residual factor for all reflections | 0.0466 |
| Residual factor for significantly intense reflections | 0.0456 |
| Weighted residual factors for significantly intense reflections | 0.1259 |
| Weighted residual factors for all reflections included in the refinement | 0.1284 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 196383 (current) | 2017-05-06 | cif/ Updating files of 7227908, 7227909, 7227910, 7227911, 7227912, 7227913, 7227914 Original log message: Adding full bibliography for 7227908--7227914.cif. |
7227912.cif |
| 194395 | 2017-03-22 | cif/ Adding structures of 7227908, 7227909, 7227910, 7227911, 7227912, 7227913, 7227914 via cif-deposit CGI script. |
7227912.cif |
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Users of the data should acknowledge the original authors of the
structural data.