Information card for entry 7120728

Structure parameters

• Formula: C47 H47 B2 F3 O3 P2 S
• Calculated formula: C47 H47 B2 F3 O3 P2 S
• SMILES: S(=O)(=O)([O-])C(F)(F)F.[B]1([P](C)(C)C)(B(c2c3ccccc3cc3c2cccc3)c2c3c1c1c(cc3ccc2)cccc1)[P](C)(C)C.c1ccccc1.c1ccccc1
• Title of publication: CuOTf-mediated intramolecular diborene hydroarylation
• Authors of publication: Wang, Sunewang Rixin; Arrowsmith, Merle; Braunschweig, Holger; Dewhurst, Rian David; Paprocki, Valerie; Winner, Lena
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 11.0551 ± 0.0004 Å
• b: 13.8648 ± 0.0006 Å
• c: 28.6834 ± 0.0011 Å
• α: 90°
• β: 99.658 ± 0.001°
• γ: 90°
• Cell volume: 4334.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0651
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.0875
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 0.658
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No