Information card for entry 4340901

Structure parameters

• Formula: C34 H46 Al B Br3 P
• Calculated formula: C34 H46 Al B Br3 P
• SMILES: C1(=C/c2ccccc2)\[Al](C(C)(C)C)(C(C)(C)C)[Br][B]([P]1(c1c(C)cc(C)cc1C)c1c(C)cc(C)cc1C)(Br)Br
• 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: 9.7449 ± 0.0004 Å
• b: 35.18 ± 0.0015 Å
• c: 30.5184 ± 0.0014 Å
• α: 90°
• β: 94.685 ± 0.001°
• γ: 90°
• Cell volume: 10427.5 ± 0.8 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0605
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0854
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No