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Information card for entry 4037811
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4037811.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H22 B F4 I2 N3 |
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Calculated formula | C20 H22 B F4 I2 N3 |
SMILES | Ic1[n+](nn(c1I)c1c(C)cc(cc1C)C)c1c(C)cc(cc1C)C.[B](F)(F)(F)[F-] |
Title of publication | Halogen-bonding-induced diverse aggregation of 4,5-diiodo-1,2,3-triazolium salts with different anions |
Authors of publication | Xu, Xingyu; Huang, Shiqing; Zhang, Zengyu; Cao, Lei; Yan, Xiaoyu |
Journal of publication | Beilstein Journal of Organic Chemistry |
Year of publication | 2020 |
Journal volume | 16 |
Pages of publication | 78 - 87 |
a | 15.734 ± 0.003 Å |
b | 16.15 ± 0.004 Å |
c | 18.906 ± 0.004 Å |
α | 109.625 ± 0.006° |
β | 90.918 ± 0.006° |
γ | 118.792 ± 0.005° |
Cell volume | 3872.6 ± 1.5 Å3 |
Cell temperature | 298 ± 2 K |
Ambient diffraction temperature | 297.85 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1692 |
Residual factor for significantly intense reflections | 0.0921 |
Weighted residual factors for significantly intense reflections | 0.2475 |
Weighted residual factors for all reflections included in the refinement | 0.2991 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.045 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4037811.html
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Users of the data should acknowledge the original authors of the
structural data.