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Information card for entry 4037810
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Jmol._Canvas2D (Jmol) "jmolApplet0"[x]
Coordinates | 4037810.cif |
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Original paper (by DOI) | HTML |
Formula | C20 H22 Cl I2 N3 |
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Calculated formula | C20 H22 Cl I2 N3 |
SMILES | Ic1n(n[n+](c1I)c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C.[Cl-] |
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 | 32.77 ± 0.004 Å |
b | 9.7269 ± 0.0013 Å |
c | 23.215 ± 0.003 Å |
α | 90° |
β | 134.483 ± 0.003° |
γ | 90° |
Cell volume | 5279.4 ± 1.2 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 K |
Number of distinct elements | 5 |
Space group number | 5 |
Hermann-Mauguin space group symbol | C 1 2 1 |
Hall space group symbol | C 2y |
Residual factor for all reflections | 0.0893 |
Residual factor for significantly intense reflections | 0.0591 |
Weighted residual factors for significantly intense reflections | 0.1166 |
Weighted residual factors for all reflections included in the refinement | 0.1272 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.054 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4037810.html
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Users of the data should acknowledge the original authors of the
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