Information card for entry 2019728

Structure parameters

• Chemical name: Tetrabutylammonium tetrachloridoaluminate benzene hemisolvate
• Formula: C19 H39 Al Cl4 N
• Calculated formula: C19 H39 Al Cl4 N
• SMILES: C(CCC)[N+](CCCC)(CCCC)CCCC.[Al](Cl)(Cl)(Cl)[Cl-].c1ccccc1
• Title of publication: Two ammonium tetrachloridoaluminate salts: how a twinned orthorhombic structure emulates a trigonal crystal system
• Authors of publication: Tillmann, Jan; Lerner, Hans-Wolfram; Bolte, Michael
• Journal of publication: Acta Crystallographica Section C Structural Chemistry
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 12
• a: 10.6887 ± 0.0005 Å
• b: 13.8505 ± 0.0005 Å
• c: 17.5554 ± 0.001 Å
• α: 90°
• β: 93.926 ± 0.004°
• γ: 90°
• Cell volume: 2592.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1577
• Weighted residual factors for all reflections included in the refinement: 0.1616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes