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Information card for entry 7224701
Preview
| Coordinates | 7224701.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C44 H78 Ca2 Cd2 Cl8 N24 O25 |
|---|---|
| Calculated formula | C44 H52 Ca2 Cd2 Cl8 N24 O22 |
| SMILES | C1(N2CN3C(=O)N4C5(C3(C)N3CN6C2(C2(N1CN1C7C8N(CN9C(=O)N%10CN%11C(=O)N%12CN%13C%14C(N(C4)C(=O)N%14CN4C%12(C%11(N(C4=O)CN4C%10(C9(N(C4=O)CN8C1=O)C)C)C)C)N(CN5C3=O)C%13=O)C(=O)N7CN2C6=O)C)C)C)=O.[Ca]([OH2])([OH2])([OH2])([OH2])[OH2].[Cd]1(Cl)(Cl)(Cl)[Cl][Cd](Cl)([Cl]1)(Cl)Cl.[Ca]([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 | 10.4247 ± 0.0005 Å |
| b | 13.3796 ± 0.0007 Å |
| c | 15.0146 ± 0.0007 Å |
| α | 71.1 ± 0.002° |
| β | 69.931 ± 0.002° |
| γ | 76.203 ± 0.002° |
| Cell volume | 1841.79 ± 0.16 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 | 0.0461 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.1188 |
| Weighted residual factors for all reflections included in the refinement | 0.1216 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.039 |
| 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. |
7224701.cif |
| 179639 | 2016-03-24 | cif/ Adding structures of 7224701, 7224702, 7224703 via cif-deposit CGI script. |
7224701.cif |
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Users of the data should acknowledge the original authors of the
structural data.