Information card for entry 1570144

Structure parameters

• Formula: C20 H24 B2 N6
• Calculated formula: C20 H24 B2 N6
• SMILES: n12[n](ccc1)[BH](n1[n](ccc1)[BH]2N(c1ccccc1)C)N(c1ccccc1)C
• Title of publication: Borylation directed borylation of <i>N</i>-alkyl anilines using iodine activated pyrazaboles.
• Authors of publication: Millet, C. R. P.; Noone, E.; Schellbach, A. V.; Pahl, J.; Łosiewicz, J; Nichol, G. S.; Ingleson, M. J.
• Journal of publication: Chemical science
• Year of publication: 2023
• Journal volume: 14
• Journal issue: 43
• Pages of publication: 12041 - 12048
• a: 11.6629 ± 0.0009 Å
• b: 8.3625 ± 0.0007 Å
• c: 19.7736 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1928.5 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0692
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1396
• Weighted residual factors for all reflections included in the refinement: 0.1483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.983
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No