Information card for entry 1559800

Structure parameters

• Formula: C47 H55 Ca N6 O3 P Si2
• Calculated formula: C47 H55 Ca N6 O3 P Si2
• SMILES: [Ca]12([n]3n(c(cc3C)C)C(n3[n]1c(cc3C)C)P(=[N]2c1ccccc1)(c1ccccc1)c1ccccc1)(N([Si](C)(C)C)[Si](C)(C)C)[O]1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Stereoselective polymerization of rac-lactide catalyzed by zwitterionic calcium complexes
• Authors of publication: Liu, Na; Liu, Doudou; Liu, Bo; Zhang, Hao; Cui, Dongmei
• Journal of publication: Polymer Chemistry
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 1518 - 1525
• a: 11.2638 ± 0.0009 Å
• b: 12.9788 ± 0.001 Å
• c: 17.8234 ± 0.0014 Å
• α: 93.419 ± 0.001°
• β: 100.831 ± 0.001°
• γ: 95.152 ± 0.001°
• Cell volume: 2541 ± 0.3 ų
• Cell temperature: 184.5 ± 0.2 K
• Ambient diffraction temperature: 184.5 ± 0.2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1095
• Residual factor for significantly intense reflections: 0.0811
• Weighted residual factors for significantly intense reflections: 0.2092
• Weighted residual factors for all reflections included in the refinement: 0.2303
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No