Information card for entry 4066982

Structure parameters

• Formula: C18 H29 B Br N3
• Calculated formula: C18 H29 B Br N3
• SMILES: [Br-].[BH2]1[NH](C(C)(C)C)CCn2c1[n+](cc2)c1c(cc(cc1C)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: 15.1258 ± 0.0007 Å
• b: 10.3124 ± 0.0004 Å
• c: 13.6752 ± 0.0006 Å
• α: 90°
• β: 112.852 ± 0.001°
• γ: 90°
• Cell volume: 1965.68 ± 0.15 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0703
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.0876
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No