Information card for entry 2220109

Structure parameters

• Common name: 2,5-dimethoxybenzaldehyde thiosemicarbazone
• Chemical name: 2,5-Dimethoxybenzaldehyde thiosemicarbazone
• Formula: C10 H13 N3 O2 S
• Calculated formula: C10 H13 N3 O2 S
• SMILES: S=C(N/N=C/c1c(OC)ccc(OC)c1)N
• Title of publication: 2,5-Dimethoxybenzaldehyde thiosemicarbazone
• Authors of publication: Fun, Hoong-Kun; Jebas, Samuel Robinson; D'Silva, E. Deepak; Patil, P. S.; Dharmaprakash, S. M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 12
• Pages of publication: o2276
• a: 11.0713 ± 0.0001 Å
• b: 13.0603 ± 0.0002 Å
• c: 15.7808 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2281.82 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0492
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes