Information card for entry 2201411

Structure parameters

• Chemical name: 2-methoxybenzaldehyde thiosemicarbazone
• Formula: C9 H11 N3 O S
• Calculated formula: C9 H11 N3 O S
• SMILES: S=C(N)N\N=C\c1c(OC)cccc1
• Title of publication: 2-Methoxybenzaldehyde thiosemicarbazone
• Authors of publication: S. Selvanayagam; M. Yogavel; V. Rajakannan; D. Velmurugan; S. Shanmuga Sundara Raj; Hoong-Kun Fun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: o1336 - o1338
• a: 13.5826 ± 0.0002 Å
• b: 10.6063 ± 0.0002 Å
• c: 14.326 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2063.82 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0694
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1153
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes