Information card for entry 1546811

Structure parameters

• Formula: C48 H44 Fe2 N2 O8
• Calculated formula: C48 H44 Fe2 N2 O8
• 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: 10.0781 ± 0.0004 Å
• b: 12.2736 ± 0.0005 Å
• c: 18.584 ± 0.0008 Å
• α: 74.2212 ± 0.0019°
• β: 75.854 ± 0.002°
• γ: 70.4236 ± 0.0019°
• Cell volume: 2054.25 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0814
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1295
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No