Information card for entry 4123949

Structure parameters

• Formula: C8 H8 B N
• Calculated formula: C8 H8 B N
• Title of publication: Negishi Cross-Coupling Is Compatible with a Reactive B-Cl Bond: Development of a Versatile Late-Stage Functionalization of 1,2-Azaborines and Its Application to the Synthesis of New BN Isosteres of Naphthalene and Indenyl.
• Authors of publication: Brown, Alec N.; Li, Bo; Liu, Shih-Yuan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 28
• Pages of publication: 8932 - 8935
• a: 8.1542 ± 0.0006 Å
• b: 5.7395 ± 0.0004 Å
• c: 7.759 ± 0.0005 Å
• α: 90°
• β: 107.059 ± 0.006°
• γ: 90°
• Cell volume: 347.15 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0666
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1557
• Weighted residual factors for all reflections included in the refinement: 0.1641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No