Information card for entry 4519331

Structure parameters

• Formula: C17 H14 O4
• Calculated formula: C17 H14 O4
• Title of publication: Cascade Transformation of Carbon Dioxide and Alkyne-1,n-diols into Densely Substituted Cyclic Carbonates
• Authors of publication: Li, Xuetong; Villar-Yanez, Alba; Ngassam Tounzoua, Charlene; Benet-Buchholz, Jordi; Grignard, Bruno; Bo, Carles; Detrembleur, Christophe; Kleij, Arjan W.
• Journal of publication: ACS Catalysis
• Year of publication: 2022
• Pages of publication: 2854 - 2860
• a: 6.37486 ± 0.00013 Å
• b: 13.7162 ± 0.0003 Å
• c: 15.6002 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1364.06 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0316
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No