Information card for entry 1546813

Structure parameters

• Formula: C24 H24 N2 O6
• Calculated formula: C24 H24 N2 O6
• SMILES: [NH+](=C\c1cc(N(=O)=O)ccc1[O-])/C(c1c(O)cccc1)c1ccccc1O.O1CCCC1
• 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: 17.9282 ± 0.0006 Å
• b: 11.5903 ± 0.0004 Å
• c: 21.7086 ± 0.0007 Å
• α: 90°
• β: 94.633 ± 0.0019°
• γ: 90°
• Cell volume: 4496.2 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0858
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1351
• Weighted residual factors for all reflections included in the refinement: 0.156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No