Information card for entry 1546812

Structure parameters

• Formula: C20 H17 N O3
• Calculated formula: C20 H17 N O3
• SMILES: [NH+](=C\c1c([O-])cccc1)/C(c1c(O)cccc1)c1c(O)cccc1
• Title of publication: Computer-aided rational design of Fe( <scp>iii</scp> )-catalysts for the selective formation of cyclic carbonates from CO ₂ and internal epoxides
• Authors of publication: Sinha, Indranil; Lee, Yuseop; Bae, Choongman; Tussupbayev, Samat; Lee, Yujin; Seo, Min-Seob; Kim, Jin; Baik, Mu-Hyun; Lee, Yunho; Kim, Hyunwoo
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 19
• Pages of publication: 4375 - 4387
• a: 15.0129 ± 0.0009 Å
• b: 6.7964 ± 0.0004 Å
• c: 16.6082 ± 0.001 Å
• α: 90°
• β: 107.336 ± 0.0019°
• γ: 90°
• Cell volume: 1617.62 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0625
• Residual factor for significantly intense reflections: 0.0454
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.38
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No