Information card for entry 7246412

Structure parameters

• Formula: C10 H13 N3 O2 S
• Calculated formula: C10 H13 N3 O2 S
• Title of publication: Combined experimental and theoretical studies of conformationally diverse (thio)semicarbazone-based semiconducting materials
• Authors of publication: Panja, Anangamohan; Das, Mainak; Jana, Narayan Ch.; Brandão, Paula; Gomila, Rosa M.; Ortega-Castro, Joaquín; Frontera, Antonio; Ray, Partha Pratim
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 14
• Pages of publication: 2133 - 2143
• a: 7.919 ± 0.008 Å
• b: 10.604 ± 0.009 Å
• c: 13.971 ± 0.014 Å
• α: 89.16 ± 0.03°
• β: 78 ± 0.04°
• γ: 78.24 ± 0.03°
• Cell volume: 1123 ± 1.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0506
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1142
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No