Information card for entry 2311226

Structure parameters

• Chemical name: 4-Phenyl-1,2,4-triazaspiro[4.4]non-1-ene-3-thione
• 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 ų
• 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