Information card for entry 1568319

Structure parameters

• Formula: C32 H54 Cl N3 O3
• Calculated formula: C32 H54 Cl N3 O3
• Title of publication: Regioselective C-H alkylation of anisoles with olefins by cationic imidazolin-2-iminato scandium(iii) alkyl complexes.
• Authors of publication: Wang, Shiyu; Zhu, Chenhao; Ning, Lichao; Li, Dawei; Feng, Xiaoming; Dong, Shunxi
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 12
• Pages of publication: 3132 - 3139
• a: 16.684 ± 0.0005 Å
• b: 19.1264 ± 0.0005 Å
• c: 10.702 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3415.06 ± 0.17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1003
• Residual factor for significantly intense reflections: 0.08
• Weighted residual factors for significantly intense reflections: 0.1887
• Weighted residual factors for all reflections included in the refinement: 0.2029
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No