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Information card for entry 2311226
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Coordinates | 2311226.cif |
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Original IUCr paper | HTML |
Chemical name | 4-Phenyl-1,2,4-triazaspiro[4.4]non-1-ene-3-thione |
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Formula | C12 H13 N3 S |
Calculated formula | C12 H13 N3 S |
SMILES | S=C1N(C2(N=N1)CCCC2)c1ccccc1 |
Title of publication | 4-Phenyl-1,2,4-tri-aza-spiro-[4.4]non-1-ene-3-thione. |
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 4 |
Pages of publication | o433 - 4 |
a | 11.478 ± 0.0012 Å |
b | 12.0452 ± 0.0012 Å |
c | 17.0439 ± 0.0017 Å |
α | 90° |
β | 101.306 ± 0.0014° |
γ | 90° |
Cell volume | 2310.7 ± 0.4 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 150 ± 2 K |
Number of distinct elements | 4 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0807 |
Residual factor for significantly intense reflections | 0.0588 |
Weighted residual factors for significantly intense reflections | 0.1489 |
Weighted residual factors for all reflections included in the refinement | 0.168 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.052 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/2311226.html
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