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Information card for entry 7108318
Preview
Coordinates | 7108318.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C28 H24 F6 I2 N6 O6 S2 |
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Calculated formula | C28 H24 F6 I2 N6 O6 S2 |
SMILES | Ic1n(n[n+](c1c1cccc(c1)c1[n+](nn(c1I)Cc1ccccc1)C)C)Cc1ccccc1.S(=O)(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F |
Title of publication | 5-Iodo-1,2,3-triazolium-based multidentate halogen-bond donors as activating reagents |
Authors of publication | Florian Kniep; Laxmidhar Rout; Sebastian M. Walter; Heide K. V. Bensch; Stefan H. Jungbauer; Eberhardt Herdtweck; Stefan M. Huber |
Journal of publication | Chem.Commun. |
Year of publication | 2012 |
Journal volume | 48 |
Pages of publication | 9299 |
a | 10.2 ± 0.0002 Å |
b | 28.2919 ± 0.0006 Å |
c | 12.0816 ± 0.0002 Å |
α | 90° |
β | 101.213 ± 0.0008° |
γ | 90° |
Cell volume | 3419.92 ± 0.11 Å3 |
Cell temperature | 123 ± 1 K |
Ambient diffraction temperature | 123 ± 1 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 | 0.023 |
Residual factor for significantly intense reflections | 0.0223 |
Weighted residual factors for significantly intense reflections | 0.0526 |
Weighted residual factors for all reflections included in the refinement | 0.053 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
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/7108318.html
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