Information card for entry 1545388

Structure parameters

• Formula: C46 H64 Al Cl Fe O4 S2
• Calculated formula: C46 H64 Al Cl Fe O4 S2
• SMILES: [Fe]123456789[c]%10([cH]4[cH]3[cH]2[cH]1%10)Sc1c(O[Al]2(Cl)([S]([c]35[cH]9[cH]8[cH]7[cH]63)c3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)[O]2CCCC2)c(cc(c1)C(C)(C)C)C(C)(C)C.O1CCCC1
• Title of publication: Redox Control of Aluminum Ring-Opening Polymerization: A Combined Experimental and DFT Investigation
• Authors of publication: Wei, Junnian; Riffel, Madeline N.; Diaconescu, Paula L.
• Journal of publication: Macromolecules
• Year of publication: 2017
• Journal volume: 50
• Journal issue: 5
• Pages of publication: 1847
• a: 10.4011 ± 0.0007 Å
• b: 14.8949 ± 0.001 Å
• c: 29.04 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4499 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0729
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No