Information card for entry 4124603

Structure parameters

• Formula: C33 H28 B F10 O P
• Calculated formula: C33 H28 B F10 O P
• SMILES: [BH](c1c2Oc3c(C(c2ccc1)(C)C)cccc3[PH+](C(C)C)C(C)C)(c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Facile Reversibility by Design: Tuning Small Molecule Capture and Activation by Single Component Frustrated Lewis Pairs.
• Authors of publication: Mo, Zhenbo; Kolychev, Eugene L.; Rit, Arnab; Campos, Jesús; Niu, Haoyu; Aldridge, Simon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 38
• Pages of publication: 12227 - 12230
• a: 19.611 ± 0.0007 Å
• b: 18.9841 ± 0.0003 Å
• c: 19.3662 ± 0.0007 Å
• α: 90°
• β: 118.974 ± 0.005°
• γ: 90°
• Cell volume: 6307.6 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0791
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.2011
• Weighted residual factors for all reflections included in the refinement: 0.2187
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No