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Information card for entry 7217898
Preview
| Coordinates | 7217898.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C138 H158 N76 O36 |
|---|---|
| Calculated formula | C138 H158 N76 O36 |
| SMILES | C1N2C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N1C1C%12N%12CN%13C%11(C%10(C)N(C%13=O)CN%10C9C8N(CN8C7C6N(CN6C5(C4(C)N(C6=O)CN4C3C2N(CN1C%12=O)C4=O)C)C8=O)C%10=O)C.C1CCCN1c1cc[nH+]cc1.C1(=O)N2C3(C)C4(C)N1CN1C(=O)N5CN6C(=O)N7CN8C(=O)N9C%10(C8(C)N8C(=O)N%10CN%10C(=O)N%11CN%12C(=O)N(CN3C(=O)N4CN3C1C5N(C3=O)CN1C6C7N(C1=O)C8)C1C%12N(CN3C%11C%10N(C9)C3=O)C(=O)N1C2)C.C1N2C(=O)N3CN4C(=O)N5CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N1C1C%12N%12CN%13C%11(C%10(C)N(CN%10C9C8N(CN8C7C6N(CN6C5(C4(C)N(C6=O)CN4C3C2N(CN1C%12=O)C4=O)C)C8=O)C%10=O)C%13=O)C.C1CCCN1c1cc[nH+]cc1 |
| 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 | 14.6042 ± 0.0007 Å |
| b | 18.9617 ± 0.001 Å |
| c | 22.6534 ± 0.0009 Å |
| α | 96.608 ± 0.004° |
| β | 104.969 ± 0.004° |
| γ | 111.88 ± 0.005° |
| Cell volume | 5465.3 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1932 |
| Residual factor for significantly intense reflections | 0.1055 |
| Weighted residual factors for significantly intense reflections | 0.255 |
| Weighted residual factors for all reflections included in the refinement | 0.2819 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.009 |
| 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. |
7217898.cif |
| 122791 | 2014-09-05 | cif/ Adding structures of 7217898, 7217899 via cif-deposit CGI script. |
7217898.cif |
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Users of the data should acknowledge the original authors of the
structural data.