Information card for entry 7212752

Structure parameters

• Chemical name: Salicylaldehyde thiosemicarbazone 0.17hydrate; (E)-2-(2-hydroxybenzylidene)hydrazinecarbothioamide 0.095hydrate
• Formula: C8 H9.19 N3 O1.1 S
• Calculated formula: C8 H9.19 N3 O1.095 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: 13.9737 ± 0.0004 Å
• b: 14.2331 ± 0.0004 Å
• c: 10.4655 ± 0.0002 Å
• α: 90°
• β: 115.781 ± 0.002°
• γ: 90°
• Cell volume: 1874.29 ± 0.09 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: 0.0568
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1028
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No