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Information card for entry 7055663
Preview
Coordinates | 7055663.cif |
---|---|
Original paper (by DOI) | HTML |
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 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7055663.html
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