Information card for entry 1501708

Structure parameters

• 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: Evidence for side-chain π-delocalization in a planar substituted benzene: an experimental and theoretical charge density study on 2,5-dimethoxybenzaldehyde thiosemicarbazone.
• Authors of publication: Farrugia, Louis J.; Khalaji, Aliakbar Dehno
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2011
• Journal volume: 115
• Journal issue: 45
• Pages of publication: 12512 - 12522
• a: 11.0859 ± 0.0001 Å
• b: 13.0805 ± 0.0001 Å
• c: 15.8132 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2293.06 ± 0.04 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 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: 0.036
• Residual factor for significantly intense reflections: 0.022
• Weighted residual factors for all reflections included in the refinement: 0.024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.394
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No