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Information card for entry 7224702
Preview
| Coordinates | 7224702.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H92 Cd2 Cl8 N24 O32 Sr2 |
|---|---|
| Calculated formula | C44 H52 Cd2 Cl8 N24 O24 Sr2 |
| SMILES | C1(=O)N2C3(C4(N1CN1C(N5C6(C1(N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN%11C%12C(N(C5)C(=O)N%12CN5C%10(C9(N(C5=O)CN5C8(C7(N(C5=O)CN5C4C3N(C5=O)C2)C)C)C)C)N(CN6C1=O)C%11=O)C)C)=O)C)C.[Cd]1(Cl)([Cl][Cd](Cl)(Cl)([Cl]1)(Cl)[OH2])(Cl)([OH2])Cl.[Sr]([OH2])([OH2])([OH2])([OH2])[OH2].[Sr]([OH2])([OH2])([OH2])([OH2])[OH2] |
| Title of publication | Coordination of alkaline-earth metal cations to a symmetrical octamethyl-substituted cucurbituril in the presence of polychlorido cadmium(ii) anions |
| Authors of publication | Shen, Fang-Fang; Wang, Chuan-Zeng; Zhao, Wen-Xuan; Zhang, Yun-Qian; Xue, Sai-Feng; Zhu, Qian-Jiang; Tao, Zhu; Lindoy, Leonard F.; Wei, Gang |
| Journal of publication | CrystEngComm |
| Year of publication | 2016 |
| Journal volume | 18 |
| Journal issue | 26 |
| Pages of publication | 4988 |
| a | 10.694 ± 0.019 Å |
| b | 13.459 ± 0.023 Å |
| c | 15.1057 ± 0.0027 Å |
| α | 99.314 ± 0.028° |
| β | 107.545 ± 0.018° |
| γ | 105.669 ± 0.018° |
| Cell volume | 1925 ± 5 Å3 |
| Cell temperature | 223 ± 2 K |
| Ambient diffraction temperature | 223 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0782 |
| Residual factor for significantly intense reflections | 0.0675 |
| Weighted residual factors for significantly intense reflections | 0.2033 |
| Weighted residual factors for all reflections included in the refinement | 0.2125 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.076 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 185204 (current) | 2016-08-07 | cif/ Updating files of 7224701, 7224702, 7224703 Original log message: Adding full bibliography for 7224701--7224703.cif. |
7224702.cif |
| 179639 | 2016-03-24 | cif/ Adding structures of 7224701, 7224702, 7224703 via cif-deposit CGI script. |
7224702.cif |
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Users of the data should acknowledge the original authors of the
structural data.