Information card for entry 7133809

Structure parameters

• Formula: C3.5 H2.83 Cl0.17 N0 O0.5 S0.33
• Calculated formula: C3.5 H2.83333 Cl0.166667 O0.5 S0.333333
• Title of publication: Electron-donor-acceptor (EDA) complex-driven regioselective vicinal and oxidative geminal functionalization of alkynes.
• Authors of publication: Barik, Dinabandhu; Chakraborty, Nikita; Sahoo, Ashish K.; Dhara, Hirendra Nath; Patel, Bhisma K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 86
• Pages of publication: 12577 - 12580
• a: 8.2512 ± 0.0005 Å
• b: 11.5639 ± 0.0008 Å
• c: 11.6055 ± 0.0008 Å
• α: 117.324 ± 0.001°
• β: 97.055 ± 0.002°
• γ: 94.082 ± 0.002°
• Cell volume: 966.08 ± 0.11 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1735
• Goodness-of-fit parameter for all reflections included in the refinement: 1.421
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No