Information card for entry 7036367

Structure parameters

• Chemical name: N,N-Dimethyl-6-(hydroxymesitylboryl)-1,2-dihydroacenaphthylen-5-amine
• Formula: C41 H49 B2 N O2
• Calculated formula: C41 H49 B2 N O2
• SMILES: Cc1cc(c(c(c1)C)B(c1ccc2CCc3ccc(c1c23)N(C)C)O)C.c1(c(cc(cc1C)C)C)B(c1c(cc(cc1C)C)C)O
• Title of publication: Naphthylaminoborane: from structural switches to frustrated Lewis pair reactivity.
• Authors of publication: Pla, Daniel; Sadek, Omar; Cadet, Sarah; Mestre-Voegtlé, Béatrice; Gras, Emmanuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 42
• Pages of publication: 18340 - 18346
• a: 10.4501 ± 0.0008 Å
• b: 29.6982 ± 0.0017 Å
• c: 11.674 ± 0.0006 Å
• α: 90°
• β: 97.774 ± 0.006°
• γ: 90°
• Cell volume: 3589.7 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0764
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1225
• Weighted residual factors for all reflections included in the refinement: 0.1335
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No