Information card for entry 7230065

Structure parameters

• Formula: C21 H18 Cl N O2 S
• Calculated formula: C21 H18 Cl N O2 S
• SMILES: C1c2c(CN1S(=O)(=O)c1ccc(cc1)C)cc(cc2)c1ccc(cc1)Cl
• Title of publication: A high-activity cobalt-based MOF catalyst for [2 + 2 + 2] cycloaddition of diynes and alkynes: insights into alkyne affinity and selectivity control
• Authors of publication: Xu, Fen; Si, Xiao-Ju; Wang, Xiao-Ning; Kou, Hao-Dong; Chen, Di-Ming; Liu, Chun-Sen; Du, Miao
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 9
• Pages of publication: 4895
• a: 7.08143 ± 0.00009 Å
• b: 9.08409 ± 0.00011 Å
• c: 29.0369 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1867.9 ± 0.04 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No