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Information card for entry 4130377
Preview
Coordinates | 4130377.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C26 H32 Br4 F8 N4 O6 S2 |
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Calculated formula | C26 H32 Br4 F8 N4 O6 S2 |
SMILES | C(=S)(N)N.C1COCCOCCOCCOCCOCCO1.c1(c(F)c(c(c(c1F)F)Br)F)Br.C(=S)(N)N.c1(c(c(c(c(c1F)F)Br)F)F)Br |
Title of publication | Systematic Construction of Ternary Cocrystals by Orthogonal and Robust Hydrogen and Halogen Bonds. |
Authors of publication | Topić, Filip; Rissanen, Kari |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2016 |
Journal volume | 138 |
Journal issue | 20 |
Pages of publication | 6610 - 6616 |
a | 11.5819 ± 0.0003 Å |
b | 18.0821 ± 0.0007 Å |
c | 8.6578 ± 0.0003 Å |
α | 90° |
β | 98.464 ± 0.003° |
γ | 90° |
Cell volume | 1793.41 ± 0.11 Å3 |
Cell temperature | 123 ± 0.1 K |
Ambient diffraction temperature | 123 ± 0.1 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0498 |
Residual factor for significantly intense reflections | 0.0327 |
Weighted residual factors for significantly intense reflections | 0.061 |
Weighted residual factors for all reflections included in the refinement | 0.0667 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.026 |
Diffraction radiation probe | x-ray |
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/4130377.html
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Users of the data should acknowledge the original authors of the
structural data.