Information card for entry 4516680

Structure parameters

• Formula: C46 H64 Fe N2 O4 Ti
• Calculated formula: C46 H64 Fe N2 O4 Ti
• SMILES: [Fe]123456789[c]%10([N]%11[Ti]%12(Oc%13c(cc(cc%13C=%11)C(C)(C)C)C(C)(C)C)(Oc%11c(C(C)(C)C)cc(cc%11C=[N]%12[c]%112[cH]1[cH]6[cH]8[cH]3%11)C(C)(C)C)(OC(C)C)OC(C)C)[cH]4[cH]9[cH]7[cH]5%10
• Title of publication: Effects of Ferrocenyl Proximity and Monomer Presence during Oxidation for the Redox-Switchable Polymerization of l-Lactide
• Authors of publication: Brown, Lauren A.; Rhinehart, Jennifer L.; Long, Brian K.
• Journal of publication: ACS Catalysis
• Year of publication: 2015
• Journal volume: 5
• Journal issue: 10
• Pages of publication: 6057
• a: 10.8375 ± 0.0013 Å
• b: 14.8073 ± 0.0018 Å
• c: 27.377 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4393.3 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1217
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 0.941
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No