Information card for entry 7120727

Structure parameters

• Formula: C38 H44 B2 Cl Cu O P2
• Calculated formula: C38 H43 B2 Cl Cu O P2
• SMILES: [B@@]1([B@]([Cu]1Cl)([P](C)(C)C)c1c2c(cc3c1cccc3)cccc2)([P](C)(C)C)c1c2ccccc2cc2c1cccc2.O1CCCC1
• 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: 10.7014 ± 0.0004 Å
• b: 17.5374 ± 0.0007 Å
• c: 18.6212 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3494.7 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 0.831
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No