Information card for entry 7246374

Structure parameters

• Formula: C14 H14 Cl2 N2 O2 S
• Calculated formula: C14 H14 Cl2 N2 O2 S
• Title of publication: Synthesis, X-ray characterization and DFT calculations of a series of 3-substituted 4,5-dichloroisothiazoles
• Authors of publication: Kolesnik, Irina A.; Potkin, Vladimir I.; Grigoriev, Mikhail S.; Novikov, Anton P.; Gomila, Rosa M.; Podrezova, Alexandra G.; Brazhkin, Vadim V.; Zubkov, Fedor I.; Frontera, Antonio
• Journal of publication: CrystEngComm
• Year of publication: 2023
• Journal volume: 25
• Journal issue: 13
• Pages of publication: 1976 - 1985
• a: 7.2276 ± 0.0005 Å
• b: 26.5464 ± 0.0019 Å
• c: 8.5613 ± 0.0006 Å
• α: 90°
• β: 112.99 ± 0.003°
• γ: 90°
• Cell volume: 1512.16 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No