Information card for entry 1558937

Structure parameters

• Formula: C12 H22 Ca O14
• Calculated formula: C12 H22 Ca O14
• SMILES: C(=O)([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)[O-].[Ca+2].C(=O)([C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O)[O-]
• 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: 15.87 ± 0.015 Å
• b: 5.876 ± 0.003 Å
• c: 9.159 ± 0.005 Å
• α: 90°
• β: 99.55 ± 0.02°
• γ: 90°
• Cell volume: 842.3 ± 1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1997
• Residual factor for significantly intense reflections: 0.1313
• Weighted residual factors for significantly intense reflections: 0.2838
• Weighted residual factors for all reflections included in the refinement: 0.3286
• Goodness-of-fit parameter for all reflections included in the refinement: 1.136
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No