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Information card for entry 4519354
Preview
Coordinates | 4519354.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C10 H6 N6 O3 |
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Calculated formula | C10 H6 N6 O3 |
Title of publication | Selective Synthesis of Azoloyl <i>NH</i>-1,2,3-Triazoles and Azolyl Diazoketones: Experimental and Computational Insights. |
Authors of publication | Shafran, Yuri M.; Hussein, Aqeel A.; Beliaev, Nikolai A.; Shevyrin, Vadim A.; Shityakov, Sergey; Beryozkina, Tetyana V.; Bakulev, Vasiliy A. |
Journal of publication | ACS omega |
Year of publication | 2022 |
Journal volume | 7 |
Journal issue | 6 |
Pages of publication | 5008 - 5031 |
a | 5.6104 ± 0.0007 Å |
b | 5.738 ± 0.001 Å |
c | 17.8464 ± 0.0017 Å |
α | 91.354 ± 0.01° |
β | 92.008 ± 0.009° |
γ | 92.293 ± 0.012° |
Cell volume | 573.53 ± 0.13 Å3 |
Cell temperature | 295 ± 2 K |
Ambient diffraction temperature | 295 ± 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 | 0.1446 |
Residual factor for significantly intense reflections | 0.055 |
Weighted residual factors for significantly intense reflections | 0.1109 |
Weighted residual factors for all reflections included in the refinement | 0.158 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.005 |
Diffraction radiation probe | x-ray |
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/4519354.html
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