Information card for entry 7051016

Structure parameters

• Chemical name: triethanolammonium tetraphenylborate dihydrate
• Formula: C30 H40 B N O5
• Calculated formula: C30 H40 B N O5
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[NH+](CCO)(CCO)CCO.O.O
• 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: 11.2759 ± 0.0006 Å
• b: 11.6163 ± 0.0004 Å
• c: 13.0526 ± 0.0006 Å
• α: 69.066 ± 0.003°
• β: 70.612 ± 0.002°
• γ: 61.747 ± 0.003°
• Cell volume: 1378.77 ± 0.12 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1246
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No