Information card for entry 7022526

Structure parameters

• Formula: C39 H59 B Ca N2 O2 P2 Si2
• Calculated formula: C39 H59 B Ca N2 O2 P2 Si2
• SMILES: C1=P(c2ccccc2)(c2ccccc2)N([Si](C)(C)C)[Ca]2([H][BH2][H]2)([N]([Si](C)(C)C)=P1(c1ccccc1)c1ccccc1)([O]1CCCC1)[O]1CCCC1
• Title of publication: Organometallic calcium and strontium borohydrides as initiators for the polymerization of ε-caprolactone and L-lactide: combined experimental and computational investigations.
• Authors of publication: Kuzdrowska, Magdalena; Annunziata, Liana; Marks, Sebastian; Schmid, Matthias; Jaffredo, Cedric G.; Roesky, Peter W.; Guillaume, Sophie M.; Maron, Laurent
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 25
• Pages of publication: 9352 - 9360
• a: 10.107 ± 0.002 Å
• b: 11.994 ± 0.002 Å
• c: 18.948 ± 0.004 Å
• α: 79.98 ± 0.03°
• β: 89.67 ± 0.03°
• γ: 70.24 ± 0.03°
• Cell volume: 2125.2 ± 0.9 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1363
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for significantly intense reflections: 0.1753
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No