Information card for entry 4067883

Structure parameters

• Formula: C36 H42 B N3
• Calculated formula: C36 H42 B N3
• SMILES: [B](=C1N(CCNC(C)(C)C)C=CN1c1c(cc(cc1C)C)C)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Subtle Reactivities of Boron and Aluminum Complexes with Amino-Linked N-Heterocyclic Carbene Ligation
• Authors of publication: Tai, Chia-Cheng; Chang, Ya-Ting; Tsai, Jie-Hong; Jurca, Titel; Yap, Glenn P. A.; Ong, Tiow-Gan
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 2
• Pages of publication: 637
• a: 11.6662 ± 0.0006 Å
• b: 16.4421 ± 0.0008 Å
• c: 15.8731 ± 0.0008 Å
• α: 90°
• β: 100.599 ± 0.002°
• γ: 90°
• Cell volume: 2992.8 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0993
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No