Information card for entry 8000205

Structure parameters

• Formula: C21 H18 B F4 N O
• Calculated formula: C21 H18 B F4 N O
• SMILES: [B](F)(F)(F)[F-].O(c1c(c2[n+](ccc3c2cccc3)C)c2c(cc1)cccc2)C
• Title of publication: Experimental and Theoretical Studies on the Chiroptical Properties of Donor−Acceptor Binaphthyls. Effects of Dynamic Conformer Population on Circular Dichroism
• Authors of publication: Nishizaka, Masaki; Mori, Tadashi; Inoue, Yoshihisa
• Journal of publication: The Journal of Physical Chemistry Letters
• Year of publication: 2010
• Journal volume: 1
• Journal issue: 12
• Pages of publication: 1809
• a: 7.8888 ± 0.0003 Å
• b: 10.6684 ± 0.0004 Å
• c: 12.2654 ± 0.0005 Å
• α: 81.87 ± 0.001°
• β: 78.907 ± 0.001°
• γ: 67.749 ± 0.001°
• Cell volume: 934.87 ± 0.06 ų
• Cell temperature: 223.2 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 significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.1803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.926
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No