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Information card for entry 7209798
Preview
Coordinates | 7209798.cif |
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Original paper (by DOI) | HTML |
Formula | C4 H5 Br N2 S |
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Calculated formula | C4 H5 Br N2 S |
SMILES | [nH]1c(=S)[nH+]ccc1.[Br-] |
Title of publication | The impact of the anion size on the crystal packing in 2-mercaptopyrimidine halides; isostructurality and polymorphism |
Authors of publication | Owczarzak, Anita M.; Kourkoumelis, Nikolaos; Hadjikakou, Sotiris K.; Kubicki, Maciej |
Journal of publication | CrystEngComm |
Year of publication | 2013 |
Journal volume | 15 |
Journal issue | 18 |
Pages of publication | 3607 |
a | 14.0264 ± 0.0006 Å |
b | 4.6351 ± 0.0002 Å |
c | 10.5403 ± 0.0005 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 685.26 ± 0.05 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 5 |
Space group number | 29 |
Hermann-Mauguin space group symbol | P c a 21 |
Hall space group symbol | P 2c -2ac |
Residual factor for all reflections | 0.0346 |
Residual factor for significantly intense reflections | 0.0341 |
Weighted residual factors for significantly intense reflections | 0.0969 |
Weighted residual factors for all reflections included in the refinement | 0.0975 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.115 |
Diffraction radiation wavelength | 1.5418 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/7209798.html
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