Information card for entry 4081901

Structure parameters

• Formula: C20 H18 B N3
• Calculated formula: C20 H18 B N3
• SMILES: n1(n[n+](c([BH3])c1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: Mesoionic Carbene‒Boranes
• Authors of publication: de Oliveira Freitas, Luiza Baptista; Eisenberger, Patrick; Crudden, Cathleen M.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 22
• Pages of publication: 6635
• a: 8.8074 ± 0.0014 Å
• b: 11.0639 ± 0.0018 Å
• c: 17.548 ± 0.003 Å
• α: 90°
• β: 104.081 ± 0.002°
• γ: 90°
• Cell volume: 1658.6 ± 0.5 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0756
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1259
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No