Information card for entry 2019370

Structure parameters

• Chemical name: Tetrabutylammonium Tetrabutylborate
• Formula: C32 H72 B N
• Calculated formula: C32 H72 B N
• SMILES: CCCC[B-](CCCC)(CCCC)CCCC.CCCC[N+](CCCC)(CCCC)CCCC
• Title of publication: Comparative refinement of correct and incorrect structural models of tetrabutylammonium tetrabutylborate – pitfalls arising from poor-quality data
• Authors of publication: Stilinović, Vladimir; Kaitner, Branko
• Journal of publication: Acta Crystallographica Section A Foundations of Crystallography
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: 441 - 445
• a: 18.9089 ± 0.0006 Å
• b: 18.9089 ± 0.0006 Å
• c: 10.5803 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3782.9 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.172
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.2145
• Weighted residual factors for all reflections included in the refinement: 0.2649
• Goodness-of-fit parameter for all reflections included in the refinement: 0.749
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No