Information card for entry 7157932

Structure parameters

• Formula: C13 H9 B Cl2 N2
• Calculated formula: C13 H9 B Cl2 N2
• SMILES: Cl[B]1(Cl)[n]2c(n3c4c(cccc4)cc13)cccc2
• Title of publication: Controlling selectivity in N-heterocycle directed borylation of indoles.
• Authors of publication: Iqbal, S. A.; Yuan, K.; Cid, J.; Pahl, J.; Ingleson, M. J.
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2021
• Journal volume: 19
• Journal issue: 13
• Pages of publication: 2949 - 2958
• a: 7.2198 ± 0.0004 Å
• b: 8.3969 ± 0.0005 Å
• c: 19.8689 ± 0.0009 Å
• α: 90°
• β: 97.203 ± 0.002°
• γ: 90°
• Cell volume: 1195.02 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0424
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No