Information card for entry 4104242

Structure parameters

• Formula: C31 H50 B2 N4
• Calculated formula: C31 H50 B2 N4
• SMILES: N1([B](N(C)C)=C(B([N+](=C1)c1c(cccc1C(C)C)C(C)C)N(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: 10.564 ± 0.003 Å
• b: 14.397 ± 0.005 Å
• c: 20.578 ± 0.005 Å
• α: 90°
• β: 91.09 ± 0.015°
• γ: 90°
• Cell volume: 3129.1 ± 1.6 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: 0.1027
• Residual factor for significantly intense reflections: 0.053
• Weighted residual factors for significantly intense reflections: 0.1216
• Weighted residual factors for all reflections included in the refinement: 0.1459
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No