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Information card for entry 4037814
Preview
Coordinates | 4037814.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H60 B2 Cl8 F8 I4 N8 |
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Calculated formula | C54 H60 B2 Cl8 F8 I4 N8 |
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 | 18.1509 ± 0.0013 Å |
b | 18.7643 ± 0.0013 Å |
c | 20.4941 ± 0.0016 Å |
α | 90° |
β | 92.369 ± 0.002° |
γ | 90° |
Cell volume | 6974.1 ± 0.9 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 149.97 K |
Number of distinct elements | 7 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1121 |
Residual factor for significantly intense reflections | 0.0965 |
Weighted residual factors for significantly intense reflections | 0.202 |
Weighted residual factors for all reflections included in the refinement | 0.2088 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.152 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
Revision | Date | Message | Files |
---|---|---|---|
258188 (current) | 2020-10-07 | cif/ Updating files of 4037807, 4037808, 4037809, 4037810, 4037811, 4037812, 4037813, 4037814, 4037815 Original log message: Adding full bibliography for 4037807--4037815.cif. |
4037814.cif |
246809 | 2020-01-14 | cif/ Adding structures of 4037814 via cif-deposit CGI script. |
4037814.cif |
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Users of the data should acknowledge the original authors of the
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