Information card for entry 4514862

Structure parameters

• Formula: C28 H32 N2 O2
• Calculated formula: C28 H32 N2 O2
• SMILES: c1(ccc(cc1/C=N/c1ccccc1/N=C/c1cc(ccc1O)C(C)(C)C)C(C)(C)C)O
• Title of publication: Metal- and Halide-Free Catalyst for the Synthesis of Cyclic Carbonates from Epoxides and Carbon Dioxide
• Authors of publication: Wu, Xiao; Chen, Chentuo; Guo, Ziyang; North, Michael; Whitwood, Adrian C.
• Journal of publication: ACS Catalysis
• Year of publication: 2019
• Journal volume: 9
• Journal issue: 3
• Pages of publication: 1895
• a: 13.969 ± 0.0005 Å
• b: 27.1371 ± 0.0007 Å
• c: 6.25424 ± 0.00018 Å
• α: 90°
• β: 99.738 ± 0.003°
• γ: 90°
• Cell volume: 2336.69 ± 0.12 ų
• Cell temperature: 110.05 ± 0.1 K
• Ambient diffraction temperature: 110.05 ± 0.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0504
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No