Information card for entry 2237214

Structure parameters

• Chemical name: 2-[1-(2-Hydroxy-6-methoxyphenyl)ethylidene]-<i>N</i>- methylhydrazinecarbothioamide acetonitrile monosolvate
• Formula: C13 H18 N4 O2 S
• Calculated formula: C13 H18 N4 O2 S
• SMILES: S=C(NC)N/N=C(c1c(O)cccc1OC)/C.N#CC
• Title of publication: 2-[1-(2-Hydroxy-6-methoxyphenyl)ethylidene]-<i>N</i>-methylhydrazinecarbothioamide acetonitrile monosolvate
• Authors of publication: Anderson, Brian J.; Keeler, Alexander M.; O'Rourke, Kelly A.; Krauss, Shannon T.; Jasinski, Jerry P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 1
• Pages of publication: o11
• a: 7.6232 ± 0.001 Å
• b: 9.4004 ± 0.0009 Å
• c: 11.8031 ± 0.0012 Å
• α: 80.121 ± 0.008°
• β: 71.555 ± 0.01°
• γ: 74.732 ± 0.01°
• Cell volume: 770.44 ± 0.16 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0674
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1618
• Weighted residual factors for all reflections included in the refinement: 0.1702
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes