Information card for entry 2016786

Structure parameters

• Common name: salicylaldehyde 4-phenylthiosemicarbazone
• Chemical name: salicylaldehyde 4-phenylthiosemicarbazone
• Formula: C14 H13 N3 O S
• Calculated formula: C14 H13 N3 O S
• SMILES: C(=S)(Nc1ccccc1)N/N=C/c1c(cccc1)O
• Title of publication: Two thiosemicarbazones derived from salicylaldehyde: very specific hydrogen-bonding interactions of the N—H···S=C type
• Authors of publication: Rubčić, Mirta; Dilović, Ivica; Cindrić, Marina; Matković-Čalogović, Dubravka
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 10
• Pages of publication: o570 - o573
• a: 10.6328 ± 0.0003 Å
• b: 11.1114 ± 0.0003 Å
• c: 12.8839 ± 0.001 Å
• α: 75.251 ± 0.005°
• β: 65.652 ± 0.002°
• γ: 81.539 ± 0.002°
• Cell volume: 1339.56 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0352
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0761
• Weighted residual factors for all reflections included in the refinement: 0.0786
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes