Information card for entry 4066983

Structure parameters

• Formula: C18 H33 B2 N3
• Calculated formula: C18 H33 B2 N3
• SMILES: [BH3]c1n(c2c(cc(cc2C)C)C)cc[n+]1CC[NH]([BH3])C(C)(C)C
• Title of publication: Two-Way Street Transformation of Boronium and Borane Complexes Facilitated by Amino-Linked N-Heterocyclic Carbene
• Authors of publication: Tsai, Jie-Hong; Lin, Shen-Ta; Yang, Richard Bing-Gong; Yap, Glenn P. A.; Ong, Tiow-Gan
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 18
• Pages of publication: 4004
• a: 7.3822 ± 0.0002 Å
• b: 11.1731 ± 0.0003 Å
• c: 23.8716 ± 0.0007 Å
• α: 90°
• β: 94.432 ± 0.002°
• γ: 90°
• Cell volume: 1963.09 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0814
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1232
• Weighted residual factors for all reflections included in the refinement: 0.1409
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No