Information card for entry 7051017

Structure parameters

• Chemical name: 6-ammonium-n-hexanoic acid tetraphenylborate monohydrate
• Formula: C30 H36 B N O3
• Calculated formula: C30 H36 B N O3
• SMILES: OC(=O)CCCCC[NH3+].O.[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: 33.832 ± 0.016 Å
• b: 10.11 ± 0.02 Å
• c: 17.45 ± 0.04 Å
• α: 90°
• β: 117.75 ± 0.005°
• γ: 90°
• Cell volume: 5282 ± 16 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0812
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.125
• Weighted residual factors for all reflections included in the refinement: 0.1408
• Goodness-of-fit parameter for all reflections included in the refinement: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No