Information card for entry 4104241

Structure parameters

• Formula: C39 H48 B2 N2
• Calculated formula: C39 H48 B2 N2
• SMILES: [N+]1(=CN([B](=C(B1c1ccccc1)C)c1ccccc1)c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Isolation of Free Phenylide-like Carbanions with N-Heterocyclic Carbene Frameworks
• Authors of publication: Kelly E. Krahulic; Heikki M. Tuononen; Masood Parvez; Roland Roesler
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 5858 - 5865
• a: 10.927 ± 0.0002 Å
• b: 15.35 ± 0.0002 Å
• c: 20.204 ± 0.0004 Å
• α: 90°
• β: 90.861 ± 0.0009°
• γ: 90°
• Cell volume: 3388.42 ± 0.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0785
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1278
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No