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Information card for entry 1549581
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 1549581.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C22 H16 Br2 F I2 N3 |
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Calculated formula | C22 H16 Br2 F I2 N3 |
SMILES | Ic1c[n+](ccc1C#Cc1cc(F)cc(c1N)C#Cc1cc[n+](cc1I)C)C.[Br-].[Br-] |
Title of publication | The intramolecular hydrogen bonded-halogen bond: a new strategy for preorganization and enhanced binding. |
Authors of publication | Riel, Asia Marie S.; Decato, Daniel A.; Sun, Jiyu; Massena, Casey J.; Jessop, Morly J.; Berryman, Orion B. |
Journal of publication | Chemical science |
Year of publication | 2018 |
Journal volume | 9 |
Journal issue | 26 |
Pages of publication | 5828 - 5836 |
a | 10.9739 ± 0.0012 Å |
b | 17.8839 ± 0.0019 Å |
c | 12.1266 ± 0.0012 Å |
α | 90° |
β | 102.951 ± 0.003° |
γ | 90° |
Cell volume | 2319.4 ± 0.4 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
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 | 0.061 |
Residual factor for significantly intense reflections | 0.0362 |
Weighted residual factors for significantly intense reflections | 0.0739 |
Weighted residual factors for all reflections included in the refinement | 0.0821 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.085 |
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/1549581.html
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Users of the data should acknowledge the original authors of the
structural data.