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Information card for entry 7058931
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Coordinates | 7058931.cif |
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Original paper (by DOI) | HTML |
Common name | Cocrystal 1,2,4,5-tetrachlorobenzene and 1,2-bis(4-pyridyl)ethyne |
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Formula | C18 H8 Cl4 I2 N2 |
Calculated formula | C18 H8 Cl4 I2 N2 |
Title of publication | Effects of dynamic pedal motion and static disorder on thermal expansion within halogen bonded co-crystals |
Authors of publication | Juneja, Navkiran Kaur; Unruh, Daniel K.; Bosch, Eric; Groeneman , Ryan; Hutchins, Kristin M. |
Journal of publication | New Journal of Chemistry |
Year of publication | 2019 |
a | 4.0502 ± 0.0002 Å |
b | 11.186 ± 0.0007 Å |
c | 12.1964 ± 0.0007 Å |
α | 111.492 ± 0.001° |
β | 90.671 ± 0.001° |
γ | 97.332 ± 0.001° |
Cell volume | 508.92 ± 0.05 Å3 |
Cell temperature | 270 ± 2 K |
Ambient diffraction temperature | 270 ± 2 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0159 |
Residual factor for significantly intense reflections | 0.015 |
Weighted residual factors for significantly intense reflections | 0.0356 |
Weighted residual factors for all reflections included in the refinement | 0.0361 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.078 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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