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Information card for entry 7217899
Preview
| Coordinates | 7217899.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C106 H130 Cd3 Cl8 N52 O30 |
|---|---|
| Calculated formula | C106 H130 Cd3 Cl8 N52 O30 |
| SMILES | C1(=O)N2C3C4N1CN1C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N(C2)C2(N%13CN3C(=O)N4CN3C1C5N(C3=O)CN1C6(C)C7(C)N(C1=O)CN1C8C9N(C1=O)CN1C%10C%11N(C1=O)CN(C%13=O)C%122C)C.c1(cc[n+](cc1)CCCC)N1CCCC1.[Cd](Cl)(Cl)([Cl-])[Cl-].[OH2][Cd]([OH2])([OH2])([OH2])([OH2])[OH2].C1N2C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N1C1C%12N%12C(=O)N1CN1C2(C3(C)N(CN2C4C5N(CN3C6C7N(CN4C8(C9(C)N(CN5C%10C%11N(C%12)C5=O)C4=O)C)C3=O)C2=O)C1=O)C.c1(cc[n+](cc1)CCCC)N1CCCC1.[Cd](Cl)(Cl)([Cl-])[Cl-] |
| Title of publication | Inclusion of 4-pyrrolidinopyridine derivatives in a symmetrical α,α',δ,δ'-tetramethyl-cucurbit[6]uril and a Ba2±driven pseudorotaxane with characteristic UV absorption changes |
| Authors of publication | Yang, Bo; Xiao, Xin; Zhang, Yun-Qian; Zhu, Qian-Jiang; Xue, Sai-Feng; Tao, Zhu; Wei, Gang |
| Journal of publication | RSC Adv. |
| Year of publication | 2014 |
| a | 12.8214 ± 0.0006 Å |
| b | 13.6444 ± 0.0013 Å |
| c | 22.36 ± 0.002 Å |
| α | 82 ± 0.008° |
| β | 86.425 ± 0.005° |
| γ | 87.378 ± 0.006° |
| Cell volume | 3863.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1539 |
| Residual factor for significantly intense reflections | 0.12 |
| Weighted residual factors for significantly intense reflections | 0.2914 |
| Weighted residual factors for all reflections included in the refinement | 0.327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.071 |
| 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. |
7217899.cif |
| 122791 | 2014-09-05 | cif/ Adding structures of 7217898, 7217899 via cif-deposit CGI script. |
7217899.cif |
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Users of the data should acknowledge the original authors of the
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