Information card for entry 4130504

Structure parameters

• Formula: C25 H45 B Cl N P Rh
• Calculated formula: C25 H45 B Cl N P Rh
• SMILES: [Rh]123([P](C(C)C)(C(C)C)C(C)C)(Cl)[N]4([B]1([CH]3=[C]24c1ccccc1)C(C)(C)C)C(C)(C)C
• Title of publication: Synthesis of Functionalized 1,4-Azaborinines by the Cyclization of Di-tert-butyliminoborane and Alkynes.
• Authors of publication: Schäfer, Marius; Beattie, Nicholas A.; Geetharani, K.; Schäfer, Julian; Ewing, William C.; Krahfuß, Mirjam; Hörl, Christian; Dewhurst, Rian D.; Macgregor, Stuart A.; Lambert, Christoph; Braunschweig, Holger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 26
• Pages of publication: 8212 - 8220
• a: 11.91 ± 0.002 Å
• b: 17.013 ± 0.003 Å
• c: 14.078 ± 0.002 Å
• α: 90°
• β: 109.423 ± 0.005°
• γ: 90°
• Cell volume: 2690.2 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0192
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No