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Information card for entry 7057263
Preview
Coordinates | 7057263.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | Co-crystal between 4-[4-(N,N-dimethylamino) phenylethynyl] pyridine and 1-(3,5-dinitrophenylethynyl)-2,3,5,6-tetrafluoro-4-iodobenzene |
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Formula | C29 H17 F4 I N4 O4 |
Calculated formula | C29 H17 F4 I N4 O4 |
Title of publication | Cooperative halogen bonding and polarized π-stacking in the formation of coloured charge-transfer co-crystals |
Authors of publication | Nwachukwu, Chideraa I.; Kehoe, Zachary R.; Bowling, Nathan P.; Speetzen, Erin D.; Bosch, Eric |
Journal of publication | New Journal of Chemistry |
Year of publication | 2018 |
Journal volume | 42 |
Journal issue | 13 |
Pages of publication | 10615 |
a | 24.1533 ± 0.0013 Å |
b | 6.8223 ± 0.0004 Å |
c | 16.826 ± 0.0009 Å |
α | 90° |
β | 105.6 ± 0.001° |
γ | 90° |
Cell volume | 2670.5 ± 0.3 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 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 | 0.0427 |
Residual factor for significantly intense reflections | 0.0314 |
Weighted residual factors for significantly intense reflections | 0.0691 |
Weighted residual factors for all reflections included in the refinement | 0.073 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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