Information card for entry 2214124

Structure parameters

• Chemical name: 2-Methyl-1-(3-pyridylmethylene)thiosemicarbazone hemihydrate
• Formula: C8 H11 N4 O0.5 S
• Calculated formula: C8 H11 N4 O0.5 S
• SMILES: S=C(N(C)\N=C\c1cnccc1)N.O
• Title of publication: 2-Methyl-1-(3-pyridylmethylene)thiosemicarbazone hemihydrate
• Authors of publication: Castillo-Cruz, Alfredo; Toscano, Rubén A.; Hernández-Ortega, Simón; Valdés-Martínez, Jesús
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3334 - o3334
• a: 16.901 ± 0.002 Å
• b: 10.091 ± 0.001 Å
• c: 12.681 ± 0.001 Å
• α: 90°
• β: 112.077 ± 0.001°
• γ: 90°
• Cell volume: 2004.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0465
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 0.944
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes