Information card for entry 4130508

Structure parameters

• Formula: C52 H90 B0 Cl2 N2 P2 Rh2
• Calculated formula: C50 H90 B2 Cl2 N2 P2 Rh2
• SMILES: [B]12([CH]3=[C]4(c5ccc([C]67=[CH]8[B]9(C(C)(C)C)[N]6(C(C)(C)C)[Rh]789(Cl)[P](C(C)C)(C(C)C)C(C)C)cc5)[N]1(C(C)(C)C)[Rh]234(Cl)[P](C(C)C)(C(C)C)C(C)C)C(C)(C)C.c1ccccc1
• 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: 12.243 ± 0.003 Å
• b: 16.865 ± 0.004 Å
• c: 14.294 ± 0.005 Å
• α: 90°
• β: 111.702 ± 0.017°
• γ: 90°
• Cell volume: 2742.2 ± 1.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0199
• Residual factor for significantly intense reflections: 0.0184
• Weighted residual factors for significantly intense reflections: 0.0446
• Weighted residual factors for all reflections included in the refinement: 0.0457
• Goodness-of-fit parameter for all reflections included in the refinement: 0.95
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No