Information card for entry 1546814

Structure parameters

• Formula: C58 H44 Fe2 N4 O10
• Calculated formula: C58 H44 Fe2 N4 O10
• SMILES: [Fe]1234Oc5c(C=[N]4C(c4c([O]1[Fe]167Oc8c(C=[N]7C(c7c([O]31)cccc7)c1c(O6)cccc1)cc(N(=O)=O)cc8)cccc4)c1c(O2)cccc1)cc(N(=O)=O)cc5.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 8.639 ± 0.0003 Å
• b: 28.5416 ± 0.001 Å
• c: 10.0003 ± 0.0004 Å
• α: 90°
• β: 98.528 ± 0.002°
• γ: 90°
• Cell volume: 2438.52 ± 0.16 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1225
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No