Information card for entry 4511303

Structure parameters

• Common name: Salicyaldehyde Thiosemicarbazone
• Formula: C8 H9 N3 O S
• Calculated formula: C8 H9 N3 O S
• SMILES: S=C(N/N=C/c1ccccc1O)N
• Title of publication: Experimental Charge Density Evidence for the Existence of High Polarizability of the Electron Density of the Free Electron Pairs on the Sulfur Atom of the Thioureido Group, NH−C(S)−NH2, Induced by N−H···S and C−H···S Interactions
• Authors of publication: Novaković, Sladjana B.; Fraisse, Bernard; Bogdanović, Goran A.; Spasojević-de Biré, Anne
• Journal of publication: Crystal Growth & Design
• Year of publication: 2007
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 191
• a: 13.9599 ± 0.0006 Å
• b: 14.1007 ± 0.0005 Å
• c: 10.4394 ± 0.0003 Å
• α: 90°
• β: 116.581 ± 0.003°
• γ: 90°
• Cell volume: 1837.74 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0401
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.1157
• Weighted residual factors for all reflections included in the refinement: 0.1157
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No