Information card for entry 7246411

Structure parameters

• Formula: C10 H13 N3 O3
• Calculated formula: C10 H13 N3 O3
• SMILES: Oc1c(/C=N/NC(=O)N)cc(cc1OC)C
• 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: 7.1754 ± 0.0006 Å
• b: 13.8861 ± 0.0011 Å
• c: 10.7991 ± 0.0008 Å
• α: 90°
• β: 104.604 ± 0.003°
• γ: 90°
• Cell volume: 1041.24 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0463
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.1069
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No