Information card for entry 2311324

Structure parameters

• Chemical name: 1-(Cyclopentylideneamino)-3-(prop-2-en-1-yl)thiourea
• Formula: C9 H15 N3 S
• Calculated formula: C9 H15 N3 S
• SMILES: S=C(NN=C1CCCC1)NCC=C
• Title of publication: Crystal structure of 1-(cyclo-pentyl-idene-amino)-3-(prop-2-en-1-yl)thio-urea.
• Authors of publication: Mohamed, Shaaban K.; Mague, Joel T.; Akkurt, Mehmet; Hassan, Alaa A.; Abdel-Aziz, Ahmed T; Albayati, Mustafa R.
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: Pt 12
• Pages of publication: o924 - 5
• a: 9.0124 ± 0.0002 Å
• b: 9.0124 ± 0.0002 Å
• c: 12.82 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1041.28 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 76
• Hermann-Mauguin space group symbol: P 41
• Hall space group symbol: P 4w
• Residual factor for all reflections: 0.0432
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.1092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No