Information card for entry 7026134

Structure parameters

• Formula: C33 H41 Li O4 P2
• Calculated formula: C33 H41 Li O4 P2
• SMILES: C(=[P-](c1ccccc1)c1ccccc1)P(c1ccccc1)c1ccccc1.[Li]12([O](CC[O]1C)C)[O](CC[O]2C)C
• Title of publication: An iridium-mediated C-H activation/CO2-carboxylation reaction of 1,1-bisdiphenylphosphinomethane.
• Authors of publication: Langer, Jens; Fabra, María José; García-Orduña, Pilar; Lahoz, Fernando J.; Görls, Helmar; Oro, Luis A.; Westerhausen, Matthias
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 33
• Pages of publication: 7813 - 7821
• a: 16.2326 ± 0.0006 Å
• b: 9.2525 ± 0.0002 Å
• c: 21.7101 ± 0.0007 Å
• α: 90°
• β: 106.354 ± 0.002°
• γ: 90°
• Cell volume: 3128.76 ± 0.17 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No