Information card for entry 4066551

Structure parameters

• Chemical name: Sm(O2N_Pr)(BH4)(THF)2 . 0.3 (C5H12)
• Formula: C42.5 H74.6 B N O4 Sm
• Calculated formula: C42.5 H74.6 B N O4 Sm
• SMILES: [Sm]1234(Oc5c(cc(cc5C[N]2(CCC)Cc2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)([O]1CCCC1)([O]1CCCC1)[H][BH]([H]3)[H]4.CCCCC
• Title of publication: Ring-Opening Polymerization ofrac-Lactide by Bis(phenolate)amine-Supported Samarium Borohydride Complexes: An Experimental and DFT Study
• Authors of publication: Dyer, Hellen E.; Huijser, Saskia; Susperregui, Nicolas; Bonnet, Fanny; Schwarz, Andrew D.; Duchateau, Robbert; Maron, Laurent; Mountford, Philip
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 16
• Pages of publication: 3602
• a: 32.0355 ± 0.0004 Å
• b: 32.0355 ± 0.0004 Å
• c: 26.2917 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 23367.5 ± 0.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0715
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for all reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.039
• Weighted residual factors for all reflections included in the refinement: 0.039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0564
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No