Information card for entry 4027921

Structure parameters

• Chemical name: 1-benzyl-11,11-diethyl-5-methyl-1,11-dihydroimidazol[2',1':3,4][1,4,2]- diazaborolo[1,5-a]indol-4-ium-11-uide
• Formula: C23 H26 B N3
• Calculated formula: C23 H26 B N3
• SMILES: N1(C=CN2c3c(c4ccccc4n3[B](=C12)(CC)CC)C)Cc1ccccc1
• Title of publication: Betaine-Carbene Interconversions. From N-Ylides to Zwitterionic N-Heterocyclic Carbene-Borane Adducts
• Authors of publication: Nazar Pidlypnyi; Jan C. Namyslo; Martin H. H. Drafz; Martin Nieger; Andreas Schmidt
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 1070 - 1079
• a: 14.34 ± 0.001 Å
• b: 10.507 ± 0.001 Å
• c: 13.04 ± 0.002 Å
• α: 90°
• β: 92.89 ± 0.01°
• γ: 90°
• Cell volume: 1962.2 ± 0.4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.1097
• Weighted residual factors for all reflections included in the refinement: 0.1197
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No