Information card for entry 1558945

Structure parameters

• Formula: C54 H74 Cl2 N2 O2 Sc2 Si2
• Calculated formula: C54 H74 Cl2 N2 O2 Sc2 Si2
• SMILES: [c]123[c]([c]4([c]56c(c(c(c([c]716)C)C)C)C)C)(C)[Sc]12457(N(c2ccccc2)[Si]3(C)C)([O]2CCCC2)[Cl][Sc]23456([c]7([c]2([c]4([c]25c(c(c(c([c]672)C)C)C)C)C)C)[Si](N3c2ccccc2)(C)C)([O]2CCCC2)[Cl]1
• Title of publication: l- and rac-lactide polymerisation using scandium and aluminium permethylindenyl complexes
• Authors of publication: Diteepeng, Nichabhat; Wilson, Isobel A. P.; Buffet, Jean-Charles; Turner, Zoë R.; O'Hare, Dermot
• Journal of publication: Polymer Chemistry
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 39
• Pages of publication: 6308 - 6318
• a: 23.7263 ± 0.0004 Å
• b: 10.4153 ± 0.0002 Å
• c: 21.6239 ± 0.0003 Å
• α: 90°
• β: 106.991 ± 0.002°
• γ: 90°
• Cell volume: 5110.38 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0352
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No