Information card for entry 2311170

Structure parameters

• Chemical name: 4-Phenyl-1,2,4-triazaspiro[4.5]dec-1-ene-3-thione
• Formula: C13 H15 N3 S
• Calculated formula: C13 H15 N3 S
• SMILES: S=C1N(C2(N=N1)CCCCC2)c1ccccc1
• Title of publication: 4-Phenyl-1,2,4-tri-aza-spiro-[4.5]dec-1-ene-3-thione.
• Authors of publication: Akkurt, Mehmet; Mague, Joel T.; Mohamed, Shaaban K.; Hassan, Alaa A.; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Structure reports online
• Year of publication: 2013
• Journal volume: 69
• Journal issue: Pt 8
• Pages of publication: o1259
• a: 9.4952 ± 0.0009 Å
• b: 7.4845 ± 0.0007 Å
• c: 34.692 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2465.5 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.1016
• Weighted residual factors for all reflections included in the refinement: 0.1044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No