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Information card for entry 2311230
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Coordinates | 2311230.cif |
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Original IUCr paper | HTML |
Chemical name | 1-{[(<i>Z</i>)-Cyclopentylidene]amino}-3-phenylthiourea |
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Formula | C12 H15 N3 S |
Calculated formula | C12 H15 N3 S |
SMILES | S=C(NN=C1CCCC1)Nc1ccccc1 |
Title of publication | 1-{[(Z)-Cyclo-pentyl-idene]amino}-3-phenyl-thio-urea. |
Authors of publication | Mague, Joel T.; Mohamed, Shaaban K.; Akkurt, Mehmet; Hassan, Alaa A.; Albayati, Mustafa R. |
Journal of publication | Acta crystallographica. Section E, Structure reports online |
Year of publication | 2014 |
Journal volume | 70 |
Journal issue | Pt 5 |
Pages of publication | o515 |
a | 7.3997 ± 0.0002 Å |
b | 7.579 ± 0.0001 Å |
c | 11.4657 ± 0.0002 Å |
α | 93.022 ± 0.0009° |
β | 105.453 ± 0.0009° |
γ | 104.707 ± 0.0008° |
Cell volume | 594.45 ± 0.02 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 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 | 0.0505 |
Residual factor for significantly intense reflections | 0.0395 |
Weighted residual factors for significantly intense reflections | 0.0908 |
Weighted residual factors for all reflections included in the refinement | 0.0969 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.03 |
Diffraction radiation wavelength | 1.54178 Å |
Diffraction radiation type | CuKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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