Information card for entry 4124599

Structure parameters

• Formula: C42 H28 B F10 O P
• Calculated formula: C42 H28 B F10 O P
• SMILES: P(c1cccc2c1oc1c2cccc1B(c1c(F)c(F)c(F)c(c1F)F)c1c(F)c(F)c(F)c(c1F)F)(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C
• 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: 9.9356 ± 0.0002 Å
• b: 11.912 ± 0.0003 Å
• c: 15.5031 ± 0.0004 Å
• α: 97.3307 ± 0.001°
• β: 98.885 ± 0.001°
• γ: 96.1369 ± 0.001°
• Cell volume: 1782.93 ± 0.07 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0623
• Residual factor for significantly intense reflections: 0.0458
• Weighted residual factors for all reflections: 0.1185
• Weighted residual factors for significantly intense reflections: 0.1017
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9561
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No