Information card for entry 7051015

Structure parameters

• Chemical name: choline tetraphenylborate
• Formula: C29 H34 B N O
• Calculated formula: C29 H34 B N O
• SMILES: OCC[N+](C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Making very short O‒H···Ph hydrogen bonds: the example of tetraphenylborate salts
• Authors of publication: Steiner, Thomas; Schreurs, Antoine M. M.; Lutz, Martin; Kroon, Jan
• Journal of publication: New Journal of Chemistry
• Year of publication: 2001
• Journal volume: 25
• Journal issue: 1
• Pages of publication: 174
• a: 9.743 ± 0.002 Å
• b: 13.474 ± 0.007 Å
• c: 18.902 ± 0.011 Å
• α: 90°
• β: 107.08 ± 0.03°
• γ: 90°
• Cell volume: 2372 ± 2 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• 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: 0.1526
• Residual factor for significantly intense reflections: 0.0871
• Weighted residual factors for significantly intense reflections: 0.1811
• Weighted residual factors for all reflections included in the refinement: 0.2231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.144
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No