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Information card for entry 7227909
Preview
| Coordinates | 7227909.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | {TMeQ[6]?Cd(H2O)3D-Val?TMeQ[6]}.(NO3)2.21H2O |
|---|---|
| Chemical name | complex7 |
| Formula | C85 H139 Cd N51 O53 |
| Calculated formula | C85 H97 Cd N49 O45 |
| SMILES | [Cd]12([OH2])([OH2])([OH2])([O]=C(O2)[C@H]([NH3+])C(C)C)[O]=C2N3CN4C(=O)N5CN6C7N8C(=O)N9C7N(CN7C%10N(C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N%15C%16N(CN2C2N(C(=O)N(CN%17C(=O)N(C5(C)C4%17C)C8)C32)C%15)C(=[O]1)N(CN1C(=O)N(CN(C7=O)C%10%11)C%12(C)C%131C)C%14%16)C9)C6=O.O=C1N2CN3C4(C)N5CN6C(=O)N7C(N1CN1C8N(C(=O)N9CN%10C%11(N(CN(C89)C1=O)C(=O)N1CN8C9N(CN(C%111C)C%10=O)C(=O)N1CN%10C%11C%12N(C%10=O)CN(C4(N(CN%12C(=O)N%11CN(C91)C8=O)C3=O)C)C5=O)C)C7)C26.O.O.O.O.O.O.O.O.O.O.O.O.O.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 | 13.4651 ± 0.0009 Å |
| b | 16.34 ± 0.0011 Å |
| c | 29.934 ± 0.002 Å |
| α | 90° |
| β | 100.665 ± 0.002° |
| γ | 90° |
| Cell volume | 6472.3 ± 0.8 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 | 0.0523 |
| Residual factor for significantly intense reflections | 0.0438 |
| Weighted residual factors for significantly intense reflections | 0.1082 |
| Weighted residual factors for all reflections included in the refinement | 0.1132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.013 |
| 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. |
7227909.cif |
| 194395 | 2017-03-22 | cif/ Adding structures of 7227908, 7227909, 7227910, 7227911, 7227912, 7227913, 7227914 via cif-deposit CGI script. |
7227909.cif |
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Users of the data should acknowledge the original authors of the
structural data.