Information card for entry 4513908

Structure parameters

• Formula: C20 H40 Ca Cl2 O12
• Calculated formula: C20 H40 Ca Cl2 O12
• SMILES: [Ca]1234([OH][C@H](C(=[O]2)OCC)C)([OH][C@H](C(=[O]4)OCC)C)([OH][C@H](C(=[O]1)OCC)C)[OH][C@H](C(=[O]3)OCC)C.[Cl-].[Cl-]
• Title of publication: Solvothermal Alcoholysis Routes for Recycling Polylactide Waste as Lactic Acid Esters
• Authors of publication: Petrus, Rafał; Bykowski, Dominik; Sobota, Piotr
• Journal of publication: ACS Catalysis
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 5222
• a: 8.768 ± 0.007 Å
• b: 9.508 ± 0.006 Å
• c: 10.629 ± 0.01 Å
• α: 97.45 ± 0.03°
• β: 100.88 ± 0.03°
• γ: 117.39 ± 0.03°
• Cell volume: 748.4 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0565
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No