Information card for entry 1568320

Structure parameters

• Formula: C45 H58 Cl2 N5 Sc
• Calculated formula: C45 H58 Cl2 N5 Sc
• 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: 19.8888 ± 0.0005 Å
• b: 11.5941 ± 0.0003 Å
• c: 20.0988 ± 0.0005 Å
• α: 90°
• β: 112.329 ± 0.001°
• γ: 90°
• Cell volume: 4287.12 ± 0.19 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0382
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No