Information card for entry 2011479

Structure parameters

• Chemical name: 4-[N-methyl-N-hydroxyethyl)amino]benzaldehyde thiosemicarbazone
• Formula: C11 H16 N4 O S
• Calculated formula: C11 H16 N4 O S
• SMILES: S=C(N)N\N=C\c1ccc(N(C)CCO)cc1
• Title of publication: 4-(<i>N</i>-Hydroxyethyl-<i>N</i>-methylamino)benzaldehyde thiosemicarbazone
• Authors of publication: Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Zhang, Xuan-Jun; Tian, Yu-Peng; Xie, Fu-Xin; Ma, Ji-Long
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2000
• Journal volume: 56
• Journal issue: 10
• Pages of publication: 1238 - 1239
• a: 14.7856 ± 0.0003 Å
• b: 7.7565 ± 0.0001 Å
• c: 11.9571 ± 0.0002 Å
• α: 90°
• β: 112.517 ± 0.001°
• γ: 90°
• Cell volume: 1266.75 ± 0.04 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0865
• Residual factor for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.1166
• Goodness-of-fit parameter for all reflections included in the refinement: 0.932
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes