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Information card for entry 7039323
Preview
Coordinates | 7039323.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C4 H5 I2 N3 |
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Calculated formula | C4 H5 I2 N3 |
SMILES | CCn1nnc(I)c1I |
Title of publication | Mono- and diiodo-1,2,3-triazoles and their mono nitro derivatives. |
Authors of publication | Chand, Deepak; He, Chunlin; Hooper, Joseph P.; Mitchell, Lauren A.; Parrish, Damon A.; Shreeve, Jean'ne M. |
Journal of publication | Dalton transactions (Cambridge, England : 2003) |
Year of publication | 2016 |
Journal volume | 45 |
Journal issue | 23 |
Pages of publication | 9684 - 9688 |
a | 7.274 ± 0.003 Å |
b | 7.508 ± 0.003 Å |
c | 7.98 ± 0.003 Å |
α | 84.239 ± 0.004° |
β | 83.37 ± 0.005° |
γ | 68.174 ± 0.004° |
Cell volume | 401.1 ± 0.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0344 |
Residual factor for significantly intense reflections | 0.0308 |
Weighted residual factors for significantly intense reflections | 0.0808 |
Weighted residual factors for all reflections included in the refinement | 0.0831 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.165 |
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/7039323.html
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Users of the data should acknowledge the original authors of the
structural data.