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Information card for entry 7213571
Preview
Coordinates | 7213571.cif |
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Original paper (by DOI) | HTML |
Chemical name | 5-(2-methoxybenzyl)-1,3,4-thiadiazole-2(3H)-thione |
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Formula | C10 H10 N2 O2 S |
Calculated formula | C10 H10 N2 O2 S |
SMILES | O1C(=S)NN=C1Cc1c(OC)cccc1 |
Title of publication | Similarities and differences in the crystal packing of methoxybenzyl and methoxyphenylethyl-1,3,4-oxadiazole-2(3H)-thiones |
Authors of publication | Khan, Imtiaz; Ibrar, Aliya; Simpson, Jim |
Journal of publication | CrystEngComm |
Year of publication | 2014 |
Journal volume | 16 |
Journal issue | 2 |
Pages of publication | 164 |
a | 11.642 ± 0.0009 Å |
b | 4.6349 ± 0.0004 Å |
c | 18.8292 ± 0.0018 Å |
α | 90° |
β | 95.453 ± 0.005° |
γ | 90° |
Cell volume | 1011.42 ± 0.15 Å3 |
Cell temperature | 91 ± 2 K |
Ambient diffraction temperature | 91 ± 2 K |
Number of distinct elements | 5 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/n 1 |
Hall space group symbol | -P 2yn |
Residual factor for all reflections | 0.0457 |
Residual factor for significantly intense reflections | 0.0335 |
Weighted residual factors for significantly intense reflections | 0.0736 |
Weighted residual factors for all reflections included in the refinement | 0.0795 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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