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Information card for entry 1516394
Preview
| Coordinates | 1516394.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C92 H156 Br Cl N30 O53 |
|---|---|
| Calculated formula | C92 H134 Br Cl N30 O53 |
| SMILES | O1c2cc(/C=C/c3cc[n+](Cc4ccc(cc4)C[n+]4ccc(cc4)/C=C/c4cc5OCCOCCOCCOCCOc5cc4)cc3)ccc2OCCOCCOCCOCC1.O=C1N2C3N4C(=O)N5C3N1CN1C(=O)N3CN6C(=O)N7CN8C(=O)N9CN%10C(=O)N%11CN%12C(=O)N%13CN%14C(=O)N(C2)C2N(C4)C(=O)N(C%142)CN2C%13C%12N(C2=O)CN2C%11C%10N(C2=O)CN2C9C8N(C2=O)CN2C7C6N(C2=O)CN2C3C1N(C2=O)C5.[Cl-].O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O |
| Title of publication | Cucurbit[7]uril complexes of crown-ether derived styryl and (bis)styryl dyes. |
| Authors of publication | Fedorova, Olga A.; Chernikova, Ekaterina Yu; Fedorov, Yuri V.; Gulakova, Elena N.; Peregudov, Aleksander S.; Lyssenko, Konstantin A.; Jonusauskas, Gediminas; Isaacs, Lyle |
| Journal of publication | The journal of physical chemistry. B |
| Year of publication | 2009 |
| Journal volume | 113 |
| Journal issue | 30 |
| Pages of publication | 10149 - 10158 |
| a | 14.97 ± 0.003 Å |
| b | 15.11 ± 0.003 Å |
| c | 29.968 ± 0.006 Å |
| α | 104.6 ± 0.03° |
| β | 102.7 ± 0.03° |
| γ | 90 ± 0.03° |
| Cell volume | 6388 ± 3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.1691 |
| Residual factor for significantly intense reflections | 0.0871 |
| Weighted residual factors for significantly intense reflections | 0.2019 |
| Weighted residual factors for all reflections included in the refinement | 0.2414 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.084 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1516394.cif |
| 114833 | 2014-05-29 | cif/ Adding structures of 1516394 via cif-deposit CGI script. |
1516394.cif |
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Users of the data should acknowledge the original authors of the
structural data.