Information card for entry 4340903

Structure parameters

• Formula: C34 H46 Al B Cl3 P
• Calculated formula: C34 H46 Al B Cl3 P
• SMILES: C/1(=C/c2ccccc2)[Al](C(C)(C)C)(C(C)(C)C)[Cl][B]([P]1(c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)(Cl)Cl
• Title of publication: An Al/P-Based Frustrated Lewis Pair as an Efficient Ambiphilic Ligand: Coordination of Boron Trihalides, Rearrangement, and Formation of HBX2 Complexes (X = Br, I).
• Authors of publication: Uhl, Werner; Appelt, Christian; Wollschläger, Agnes; Hepp, Alexander; Würthwein, Ernst-Ulrich
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 17
• Pages of publication: 8991 - 8999
• a: 44.024 ± 0.006 Å
• b: 44.024 ± 0.006 Å
• c: 9.6649 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 16222 ± 4 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1037
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.0878
• Weighted residual factors for all reflections included in the refinement: 0.1002
• Goodness-of-fit parameter for all reflections included in the refinement: 0.893
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No