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Information card for entry 4037808
Preview
Coordinates | 4037808.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C20 H22 Br I2 N3 |
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Calculated formula | C20 H22 Br I2 N3 |
SMILES | Ic1n(n[n+](c1I)c1c(C)cc(cc1C)C)c1c(C)cc(C)cc1C.[Br-] |
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 | 23.5982 ± 0.0013 Å |
b | 23.5982 ± 0.0013 Å |
c | 9.8455 ± 0.0006 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 5482.7 ± 0.5 Å3 |
Cell temperature | 200 ± 2 K |
Ambient diffraction temperature | 200 K |
Number of distinct elements | 5 |
Space group number | 82 |
Hermann-Mauguin space group symbol | I -4 |
Hall space group symbol | I -4 |
Residual factor for all reflections | 0.079 |
Residual factor for significantly intense reflections | 0.0542 |
Weighted residual factors for significantly intense reflections | 0.1425 |
Weighted residual factors for all reflections included in the refinement | 0.1553 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.074 |
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/4037808.html
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