Information card for entry 2216693

Structure parameters

• Chemical name: (1<i>Z</i>)-1-(4-Methoxyphenyl)ethan-1-one thiosemicarbazone
• Formula: C10 H13 N3 O S
• Calculated formula: C10 H13 N3 O S
• SMILES: S=C(N/N=C(C)/c1ccc(OC)cc1)N
• Title of publication: (1<i>Z</i>)-1-(4-Methoxyphenyl)ethan-1-one thiosemicarbazone
• Authors of publication: Narayana, B.; Sunil, K.; Sarojini, B. K.; Yathirajan, H. S.; Bolte, Michael
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4834 - o4835
• a: 14.3548 ± 0.0009 Å
• b: 8.4141 ± 0.0005 Å
• c: 19.6562 ± 0.0013 Å
• α: 90°
• β: 108.123 ± 0.005°
• γ: 90°
• Cell volume: 2256.4 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0789
• Weighted residual factors for significantly intense reflections: 0.2347
• Weighted residual factors for all reflections included in the refinement: 0.2401
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes