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Information card for entry 7055663
Preview
| Coordinates | 7055663.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | 2-[(E)-2-(2,3,5,6,8,9,11,12,14,15-decahydro-1,4,7,10,13,16-benzohexaoxacyclooctadecin-18-yl)vinyl]-3-ethyl-1,3-benzothiazol-3-ium perchlorate, dioxane and water solvate |
|---|---|
| Formula | C31 H48 Cl N O15 S |
| Calculated formula | C31 H48 Cl N O15 S |
| SMILES | Cl(=O)(=O)(=O)[O-].s1c2ccccc2[n+](c1/C=C/c1ccc2OCCOCCOCCOCCOCCOc2c1)CC.O1CCOCC1.O.O.O |
| Title of publication | Synthesis, structure, and stereospecific cross-[2+2] photocycloaddition of pseudodimeric complexes based on ammonioalkyl derivatives of styryl dyes |
| Authors of publication | Gromov, Sergey P.; Vedernikov, Artem I.; Sazonov, Sergey K.; Kuz’mina, Lyudmila G.; Lobova, Natalia A.; Strelenko, Yuri A.; Howard, Judith A. K. |
| Journal of publication | New J. Chem. |
| Year of publication | 2016 |
| Journal volume | 40 |
| Journal issue | 9 |
| Pages of publication | 7542 |
| a | 7.9257 ± 0.0005 Å |
| b | 11.427 ± 0.0007 Å |
| c | 19.6257 ± 0.001 Å |
| α | 100.1 ± 0.002° |
| β | 100.108 ± 0.002° |
| γ | 93.581 ± 0.002° |
| Cell volume | 1714.75 ± 0.18 Å3 |
| Cell temperature | 120 ± 2 K |
| Ambient diffraction temperature | 120 ± 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 | 0.1282 |
| Residual factor for significantly intense reflections | 0.0578 |
| Weighted residual factors for significantly intense reflections | 0.116 |
| Weighted residual factors for all reflections included in the refinement | 0.1381 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.875 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301851 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/05/ Each referenced PubChem compound corresponds to the full crystal structure. |
7055663.cif |
| 186459 | 2016-09-10 | cif/ Updating files of 7055662, 7055663, 7055664, 7055665, 7055666 Original log message: Adding full bibliography for 7055662--7055666.cif. |
7055663.cif |
| 183876 | 2016-06-23 | cif/ Adding structures of 7055662, 7055663, 7055664, 7055665, 7055666 via cif-deposit CGI script. |
7055663.cif |
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