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Information card for entry 7152395
Preview
Coordinates | 7152395.cif |
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Original paper (by DOI) | HTML |
Formula | C8 H5 Cl I N3 |
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Calculated formula | C8 H5 Cl I N3 |
SMILES | Ic1cnn(n1)c1cccc(c1)Cl |
Title of publication | Deproto-metallation and computed CH acidity of 2-aryl-1,2,3-triazoles. |
Authors of publication | Chevallier, Floris; Blin, Thomas; Nagaradja, Elisabeth; Lassagne, Frédéric; Roisnel, Thierry; Halauko, Yury S.; Matulis, Vadim E.; Ivashkevich, Oleg A.; Mongin, Florence |
Journal of publication | Organic & biomolecular chemistry |
Year of publication | 2012 |
Journal volume | 10 |
Journal issue | 25 |
Pages of publication | 4878 - 4885 |
a | 4.2056 ± 0.0005 Å |
b | 13.2551 ± 0.0018 Å |
c | 17.169 ± 0.002 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 957.1 ± 0.2 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P c 21 n |
Hall space group symbol | P -2n -2ac |
Residual factor for all reflections | 0.0196 |
Residual factor for significantly intense reflections | 0.0183 |
Weighted residual factors for significantly intense reflections | 0.0418 |
Weighted residual factors for all reflections included in the refinement | 0.0424 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
Diffraction radiation probe | x-ray |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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