Information card for entry 7212753

Structure parameters

• Chemical name: Salicylaldehyde thiosemicarbazone 0.20hydrate; (E)-2-(2-hydroxybenzylidene)hydrazinecarbothioamide 0.20hydrate
• Formula: C8 H9.4 N3 O1.2 S
• Calculated formula: C8 H9.4 N3 O1.2 S
• Title of publication: Can a small amount of crystal solvent be overlooked or have no structural effect? Isomorphous non-stoichiometric hydrates (pseudo-polymorphs): the case of salicylaldehyde thiosemicarbazone
• Authors of publication: Monfared, Hassan Hosseini; Chamayou, Anne-Christine; Khajeh, Soliman; Janiak, Christoph
• Journal of publication: CrystEngComm
• Year of publication: 2010
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 3526
• a: 13.8383 ± 0.0016 Å
• b: 14.3405 ± 0.0017 Å
• c: 10.5113 ± 0.0012 Å
• α: 90°
• β: 114.986 ± 0.004°
• γ: 90°
• Cell volume: 1890.7 ± 0.4 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0556
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No