Information card for entry 4067800

Structure parameters

• Formula: C25 H21 B N2
• Calculated formula: C25 H21 B N2
• SMILES: n12c(C(c3ccccc3)c3n(c4c(c3C)cccc4)B2)c(c2c1cccc2)C
• Title of publication: Planar, Three-Coordinate Boron Monohydrides Ligated by Bis(3-methylindolyl)methanes
• Authors of publication: Song, Bingxu; Kirschbaum, Kristin; Mason, Mark R.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 191
• a: 9.6244 ± 0.0013 Å
• b: 9.4559 ± 0.0013 Å
• c: 20.65 ± 0.003 Å
• α: 90°
• β: 98.746 ± 0.003°
• γ: 90°
• Cell volume: 1857.4 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0673
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No