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Information card for entry 7158175
Preview
Coordinates | 7158175.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C13 H8 I N3 O |
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Calculated formula | C13 H8 I N3 O |
Title of publication | Intermolecular binding preferences of haloethynyl halogen-bond donors as a function of molecular electrostatic potentials in a family of <i>N</i>-(pyridin-2-yl)amides. |
Authors of publication | Abeysekera, Amila M.; Averkiev, Boris B.; Le Magueres, Pierre; Aakeröy, Christer B |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2021 |
Journal volume | 19 |
Journal issue | 30 |
Pages of publication | 6671 - 6681 |
a | 10.21 ± 0.0002 Å |
b | 13.0373 ± 0.0002 Å |
c | 18.718 ± 0.0003 Å |
α | 90° |
β | 103.054 ± 0.002° |
γ | 90° |
Cell volume | 2427.18 ± 0.07 Å3 |
Cell temperature | 100 ± 0.1 K |
Ambient diffraction temperature | 100 ± 0.1 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0357 |
Residual factor for significantly intense reflections | 0.0348 |
Weighted residual factors for significantly intense reflections | 0.0967 |
Weighted residual factors for all reflections included in the refinement | 0.0973 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.18 |
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/7158175.html
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Users of the data should acknowledge the original authors of the
structural data.