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Information card for entry 4130389
Preview
Coordinates | 4130389.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C29 H28 F10 I2 N2 O6 S |
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Calculated formula | C29 H28 F10 I2 N2 O6 S |
SMILES | C(=S)(N)N.c12ccccc1OCCOCCOCCOCCOCCO2.c1(c(c(c(c(c1F)F)F)F)F)I.c1(c(c(c(c(c1F)F)F)F)F)I |
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 | 8.9537 ± 0.0001 Å |
b | 9.519 ± 0.0001 Å |
c | 11.4872 ± 0.0001 Å |
α | 80.3533 ± 0.0006° |
β | 75.0509 ± 0.0008° |
γ | 70.2282 ± 0.0007° |
Cell volume | 886.677 ± 0.016 Å3 |
Cell temperature | 170 ± 0.1 K |
Ambient diffraction temperature | 170 ± 0.1 K |
Number of distinct elements | 7 |
Space group number | 1 |
Hermann-Mauguin space group symbol | P 1 |
Hall space group symbol | P 1 |
Residual factor for all reflections | 0.031 |
Residual factor for significantly intense reflections | 0.0261 |
Weighted residual factors for significantly intense reflections | 0.0553 |
Weighted residual factors for all reflections included in the refinement | 0.0572 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.07 |
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/4130389.html
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Users of the data should acknowledge the original authors of the
structural data.