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Information card for entry 4519459
Preview
Coordinates | 4519459.cif |
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Structure factors | 4519459.hkl |
Original paper (by DOI) | HTML |
Common name | Paraquat Iodie Bromide 1.19:0.81 |
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Chemical name | 1,1'-dimethyl-4,4'-bipyridin-1-ium iodide bromide |
Formula | C12 H14 Br0.81 I1.19 N2 |
Calculated formula | C12 H14 Br0.806 I1.194 N2 |
Title of publication | Adding a Pinch of Salt: Using Ionic Mixed-Crystal Seeds to Search for New Solid Forms |
Authors of publication | Abdel Rahman Al Ahmad; Thierry Maris; Christian Pellerin; James D. Wuest |
Journal of publication | Crystal Growth & Design |
Year of publication | 2023 |
Journal volume | 23 |
Pages of publication | 7472 - 7481 |
a | 6.0376 ± 0.0004 Å |
b | 8.1443 ± 0.0005 Å |
c | 13.9403 ± 0.0008 Å |
α | 90° |
β | 95.874 ± 0.003° |
γ | 90° |
Cell volume | 681.87 ± 0.07 Å3 |
Cell temperature | 150 K |
Ambient diffraction temperature | 150 K |
Number of distinct elements | 5 |
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 | 0.0398 |
Residual factor for significantly intense reflections | 0.0388 |
Weighted residual factors for significantly intense reflections | 0.1099 |
Weighted residual factors for all reflections included in the refinement | 0.111 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.102 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.34139 Å |
Diffraction radiation type | GaKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | Yes |
Revision | Date | Message | Files |
---|---|---|---|
287208 (current) | 2023-11-01 | cif/ hkl/ Adding structures of 4519459 via cif-deposit CGI script. |
4519459.cif 4519459.hkl |
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Users of the data should acknowledge the original authors of the
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