Information card for entry 4125488

Structure parameters

• Formula: C33 H45 B N2 O4
• Calculated formula: C33 H45 B N2 O4
• SMILES: [BH]1(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(C)C)[C@@H]([C@H]1C(=O)OC)C(=O)OC.[BH]1(=C2N(C=CN2c2c(cccc2C(C)C)C(C)C)c2c(cccc2C(C)C)C(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: 12.1941 ± 0.0003 Å
• b: 17.2572 ± 0.0004 Å
• c: 16.8432 ± 0.0004 Å
• α: 90°
• β: 107.324 ± 0.0014°
• γ: 90°
• Cell volume: 3383.63 ± 0.14 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: 0.0621
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1373
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.368
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No