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Information card for entry 7056866
Preview
Coordinates | 7056866.cif |
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Original paper (by DOI) | HTML |
Formula | C22 H10 F3 I3 |
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Calculated formula | C22 H10 F3 I3 |
SMILES | c1(c(c(c(F)c(c1F)I)I)F)I.c1cc2cccc3c2c2c(cc3)cccc12 |
Title of publication | Effect of geometry factors on the priority of σ-hole⋯π and π-hole⋯π bond in phosphorescent cocrystals formed by pyrene or phenanthrene and trihaloperfluorobenzenes |
Authors of publication | Li, Lili; Wu, Wen Xin; Liu, Zheng Fei; Jin, Wei Jun |
Journal of publication | New Journal of Chemistry |
Year of publication | 2018 |
Journal volume | 42 |
Journal issue | 13 |
Pages of publication | 10633 |
a | 5.1221 ± 0.0001 Å |
b | 17.608 ± 0.0002 Å |
c | 22.7903 ± 0.0003 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 2055.46 ± 0.05 Å3 |
Cell temperature | 285 ± 1 K |
Ambient diffraction temperature | 285 ± 1 K |
Number of distinct elements | 4 |
Space group number | 60 |
Hermann-Mauguin space group symbol | P b c n |
Hall space group symbol | -P 2n 2ab |
Residual factor for all reflections | 0.0542 |
Residual factor for significantly intense reflections | 0.0511 |
Weighted residual factors for significantly intense reflections | 0.1382 |
Weighted residual factors for all reflections included in the refinement | 0.1425 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.072 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 1.54184 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
230374 (current) | 2019-11-17 | cif/ Updating files of 7056866, 7056867, 7056868, 7056869 Original log message: Adding full bibliography for 7056866--7056869.cif. |
7056866.cif |
204970 | 2018-01-09 | cif/ Adding structures of 7056866, 7056867, 7056868, 7056869 via cif-deposit CGI script. |
7056866.cif |
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Users of the data should acknowledge the original authors of the
structural data.