Information card for entry 7212178

Structure parameters

• Common name: 1‒(2‒hydroxyphenyl)ethan‒1‒one thiosemicarbazone methanol slovate
• Chemical name: 1‒(2‒hydroxyphenyl)ethan‒1‒one thiosemicarbazone methanol slovate
• Formula: C10 H15 N3 O2 S
• Calculated formula: C10 H15 N3 O2 S
• SMILES: S=C(N/N=C(c1c(O)cccc1)\C)N.OC
• Title of publication: The conformational analysis of 2-hydroxyaryl Schiff thiosemicarbazones
• Authors of publication: Krasowska, M.; Kochel, A.; Filarowski, A.
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 6
• Pages of publication: 1955
• a: 14.688 ± 0.003 Å
• b: 12.574 ± 0.003 Å
• c: 12.574 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2322.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1393
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No