Information card for entry 1563535

Structure parameters

• Formula: C22 H32 N2 O3 S2
• Calculated formula: C22 H32 N2 O3 S2
• SMILES: c1csc(C(=O)N/N=C/c2c(c(cc(c2)C(C)(C)C)C(C)(C)C)O)c1.CS(C)=O
• Title of publication: Homoleptic titanium and zirconium complexes exhibiting unusual Oiminol‒metal coordination: application in stereoselective ring-opening polymerization of lactide
• Authors of publication: Roymuhury, Sagnik K.; Mandal, Mrinmay; Chakraborty, Debashis; Ramkumar, Venkatachalam
• Journal of publication: Polymer Chemistry
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 27
• Pages of publication: 3953 - 3967
• a: 9.2586 ± 0.0002 Å
• b: 9.6167 ± 0.0002 Å
• c: 15.5862 ± 0.0004 Å
• α: 89.2238 ± 0.0012°
• β: 75.0508 ± 0.0011°
• γ: 65.7927 ± 0.001°
• Cell volume: 1216.17 ± 0.05 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0737
• Weighted residual factors for significantly intense reflections: 0.2182
• Weighted residual factors for all reflections included in the refinement: 0.2338
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No