Information card for entry 2016787

Structure parameters

• Common name: 4-methoxysalicylaldehyde 4-phenylthiosemicarbazone
• Chemical name: 4-methoxysalicylaldehyde 4-phenylthiosemicarbazone
• Formula: C15 H15 N3 O2 S
• Calculated formula: C15 H15 N3 O2 S
• SMILES: C(=S)(Nc1ccccc1)N/N=C/c1c(cc(cc1)OC)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: 4.73851 ± 0.00017 Å
• b: 11.3244 ± 0.0004 Å
• c: 14.0775 ± 0.0005 Å
• α: 78.39 ± 0.003°
• β: 89.547 ± 0.003°
• γ: 89.364 ± 0.003°
• Cell volume: 739.9 ± 0.05 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: 0.0368
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.0839
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No