Information card for entry 1570142

Structure parameters

• Formula: C6 H8 B2 I2 N4
• Calculated formula: C6 H8 B2 I2 N4
• SMILES: I[BH]1n2[n](ccc2)[BH](I)n2[n]1ccc2
• 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: 7.6116 ± 0.0005 Å
• b: 7.7121 ± 0.0007 Å
• c: 10.8808 ± 0.0007 Å
• α: 102.544 ± 0.007°
• β: 91.351 ± 0.005°
• γ: 112.43 ± 0.007°
• Cell volume: 572.28 ± 0.08 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0744
• 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