Information card for entry 2220364

Structure parameters

• Chemical name: 3-Hydroxy-4-methoxybenzaldehyde thiosemicarbazone hemihydrate
• Formula: C9 H12 N3 O2.5 S
• Calculated formula: C9 H12 N3 O2.5 S
• SMILES: S=C(N/N=C/c1cc(O)c(OC)cc1)N.O
• Title of publication: 3-Hydroxy-4-methoxybenzaldehyde thiosemicarbazone hemihydrate
• Authors of publication: Fun, Hoong-Kun; Kia, Reza; 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: o2274 - o2275
• a: 10.5288 ± 0.0002 Å
• b: 10.7045 ± 0.0002 Å
• c: 11.8154 ± 0.0002 Å
• α: 68.438 ± 0.001°
• β: 68.917 ± 0.001°
• γ: 68.114 ± 0.001°
• Cell volume: 1110.28 ± 0.04 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes