Information card for entry 4067884

Structure parameters

• Formula: C44 H49 B N4 O
• Calculated formula: C44 H49 B N4 O
• SMILES: [B](=C1N(c2c(cc(cc2C)C)C)C=CN1CCN(C(C)(C)C)C(=O)Nc1ccc(cc1)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: 9.3521 ± 0.0005 Å
• b: 20.4369 ± 0.0012 Å
• c: 19.4853 ± 0.0013 Å
• α: 90°
• β: 95.189 ± 0.005°
• γ: 90°
• Cell volume: 3708.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0947
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No