Information card for entry 7046411

Structure parameters

• Formula: C13 H12 O S
• Calculated formula: C13 H12 O S
• SMILES: S(Cc1ccccc1)(=O)c1ccccc1
• Title of publication: Amine-functionalized Zn(ii) MOF as an efficient multifunctional catalyst for CO₂ utilization and sulfoxidation reaction.
• Authors of publication: Patel, Parth; Parmar, Bhavesh; Kureshy, Rukhsana I.; Khan, Noor-Ul H; Suresh, Eringathodi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 24
• Pages of publication: 8041 - 8051
• a: 8.2476 ± 0.0014 Å
• b: 5.4677 ± 0.0009 Å
• c: 23.949 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1080 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.1224
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.108
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No