Information card for entry 4066552

Structure parameters

• Chemical name: Sm2(O2N_Pr)2(BH4)2 . C5H12
• Formula: C71 H122 B2 N2 O4 Sm2
• Calculated formula: C71 H122 B2 N2 O4 Sm2
• SMILES: [Sm]12345([H][BH]([H]4)[H]5)[N](CCC)(Cc4c([O]1[Sm]1567([H][BH]([H]6)[H]7)[N](CCC)(Cc6c([O]35)c(cc(c6)C(C)(C)C)C(C)(C)C)Cc3c(O1)c(cc(c3)C(C)(C)C)C(C)(C)C)c(cc(c4)C(C)(C)C)C(C)(C)C)Cc1c(O2)c(cc(c1)C(C)(C)C)C(C)(C)C.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: 19.1114 ± 0.0002 Å
• b: 17.4561 ± 0.0002 Å
• c: 23.8977 ± 0.0003 Å
• α: 90°
• β: 113.328 ± 0.0004°
• γ: 90°
• Cell volume: 7320.82 ± 0.15 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for all reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.0386
• Weighted residual factors for all reflections included in the refinement: 0.0386
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0536
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No