Information card for entry 4125490

Structure parameters

• Formula: C27 H33 B N2 O4
• Calculated formula: C27 H33 B N2 O4
• SMILES: [BH]1(=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[C@H]([C@@H]1C(=O)OC)C(=O)OC.[BH]1(=C2N(C=CN2c2c(cc(cc2C)C)C)c2c(cc(cc2C)C)C)[C@@H]([C@H]1C(=O)OC)C(=O)OC
• Title of publication: Synthesis of Boriranes by Double Hydroboration Reactions of N-Heterocyclic Carbene Boranes and Dimethyl Acetylenedicarboxylate.
• Authors of publication: McFadden, Timothy R.; Fang, Cheng; Geib, Steven J.; Merling, Everett; Liu, Peng; Curran, Dennis P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 5
• Pages of publication: 1726 - 1729
• a: 18.9996 ± 0.0007 Å
• b: 16.0499 ± 0.0006 Å
• c: 18.9296 ± 0.0007 Å
• α: 90°
• β: 118.389 ± 0.002°
• γ: 90°
• Cell volume: 5078.2 ± 0.3 ų
• Cell temperature: 230 ± 2 K
• Ambient diffraction temperature: 230 ± 2 K
• Number of distinct elements: 5
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1311
• Goodness-of-fit parameter for all reflections included in the refinement: 1.416
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No