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Information card for entry 7241561
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Coordinates | 7241561.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | tris(1,4-diiodo-2,3,5,6-tetrafluorobenzene) bis(tetramethylammonium iodide) cocrystal |
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Formula | C26 H24 F12 I8 N2 |
Calculated formula | C26 H24 F12 I8 N2 |
SMILES | Ic1c(F)c(F)c(I)c(F)c1F.[N+](C)(C)(C)C.[N+](C)(C)(C)C.Ic1c(F)c(F)c(I)c(F)c1F.Ic1c(F)c(F)c(I)c(F)c1F.[I-].[I-] |
Title of publication | Isolation of hydrazine oxidation products via halogen bonding: C‒I bond scission and crystal polymorphism |
Authors of publication | Peloquin, Andrew J.; Kobra, Khadijatul; McMillen, Colin D.; Iacono, Scott T.; Pennington, William T. |
Journal of publication | CrystEngComm |
Year of publication | 2021 |
Journal volume | 23 |
Journal issue | 2 |
Pages of publication | 419 - 426 |
a | 11.7588 ± 0.001 Å |
b | 14.0711 ± 0.0014 Å |
c | 24.608 ± 0.003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4071.6 ± 0.7 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 19 |
Hermann-Mauguin space group symbol | P 21 21 21 |
Hall space group symbol | P 2ac 2ab |
Residual factor for all reflections | 0.0367 |
Residual factor for significantly intense reflections | 0.034 |
Weighted residual factors for significantly intense reflections | 0.08 |
Weighted residual factors for all reflections included in the refinement | 0.0818 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.037 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
261615 (current) | 2021-02-05 | cif/ Updating files of 7241557, 7241558, 7241559, 7241560, 7241561, 7241562, 7241563, 7241564, 7241565, 7241566 Original log message: Adding full bibliography for 7241557--7241566.cif. |
7241561.cif |
259313 | 2020-11-29 | cif/ Adding structures of 7241557, 7241558, 7241559, 7241560, 7241561, 7241562, 7241563, 7241564, 7241565, 7241566 via cif-deposit CGI script. |
7241561.cif |
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Users of the data should acknowledge the original authors of the
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