Information card for entry 7706627

Structure parameters

• Formula: C45 H35 B2 F20 O P
• Calculated formula: C45 H35 B2 F20 O P
• SMILES: [P@@H+]1(CCB(O[C@@H]1[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.[P@H+]1(CCB(O[C@H]1[B](c1c(c(c(c(c1F)F)F)F)F)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C
• Title of publication: Reaction of carbon oxides with an ethylene-bridged PH/B Lewis pair.
• Authors of publication: Sun, Qiu; Daniliuc, Constantin G.; Kehr, Gerald; Erker, Gerhard
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 10
• Pages of publication: 3523 - 3528
• a: 18.1083 ± 0.0004 Å
• b: 19.6312 ± 0.0004 Å
• c: 25.0061 ± 0.0005 Å
• α: 90°
• β: 105.104 ± 0.001°
• γ: 90°
• Cell volume: 8582.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1667
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No