Information card for entry 1542955

Structure parameters

• Formula: C38 H60 Cl Fe N2 O3
• Calculated formula: C38 H60 Cl Fe N2 O3
• SMILES: [Fe]123(Cl)Oc4c(C[N]52CC[N]3(Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)CCC5)cc(cc4C(C)(C)C)C(C)(C)C.O=C(C)C
• Title of publication: Iron amino-bis(phenolate) complexes for the formation of organic carbonates from CO2and oxiranes
• Authors of publication: Alhashmialameer, Dalal; Collins, Julie; Hattenhauer, Karen; Kerton, Francesca M.
• Journal of publication: Catal. Sci. Technol.
• Year of publication: 2016
• Journal volume: 6
• Journal issue: 14
• Pages of publication: 5364
• a: 12.492 ± 0.003 Å
• b: 9.7027 ± 0.0019 Å
• c: 31.799 ± 0.006 Å
• α: 90°
• β: 94.843 ± 0.003°
• γ: 90°
• Cell volume: 3840.5 ± 1.4 ų
• Cell temperature: 138 K
• Ambient diffraction temperature: 138 K
• Number of distinct elements: 6
• 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: 0.0417
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.1025
• Weighted residual factors for all reflections included in the refinement: 0.1039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No