Information card for entry 1544789

Structure parameters

• Chemical name: 4-Benzyl-1,2,4-triazaspiro[4.5]dec-1-ene-3-thione
• Formula: C14 H17 N3 S
• Calculated formula: C14 H17 N3 S
• SMILES: C1(=S)N(C2(CCCCC2)N=N1)Cc1ccccc1
• Title of publication: 4-Benzyl-1,2,4-triazaspiro[4.5]dec-1-ene-3-thione
• Authors of publication: Mohamed, Shaaban K.; Akkurt, Mehmet; Jasinski, Jerry P.; Hassan, Alaa A.; Abdel-Aziz, Ahmed T.; Albayati, Mustafa R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 12
• Pages of publication: x161968
• a: 7.373 ± 0.0006 Å
• b: 10.7698 ± 0.0007 Å
• c: 17.1056 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1358.28 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0556
• Weighted residual factors for significantly intense reflections: 0.1231
• Weighted residual factors for all reflections included in the refinement: 0.1378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes