Information card for entry 1564615

Structure parameters

• Formula: C9 H12 O6
• Calculated formula: C9 H12 O6
• SMILES: O1[C@H]2[C@H](OC(=O)OC2)[C@H]2OC(O[C@@H]12)(C)C
• Title of publication: Sustainable synthesis of CO2-derived polycarbonates from d-xylose
• Authors of publication: Tran, David K.; Rashad, Ahmed Z.; Darensbourg, Donald J.; Wooley, Karen L.
• Journal of publication: Polymer Chemistry
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 37
• Pages of publication: 5271 - 5278
• a: 5.9247 ± 0.0002 Å
• b: 10.1052 ± 0.0004 Å
• c: 16.3411 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 978.35 ± 0.06 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0224
• Residual factor for significantly intense reflections: 0.0222
• Weighted residual factors for significantly intense reflections: 0.0562
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No