Information card for entry 4068527

Structure parameters

• Formula: C18 H28 Br N3
• Calculated formula: C18 H28 Br N3
• SMILES: [Br-].n1(c2c(cc(cc2C)C)C)c[n+](cc1)CCNC(C)(C)C
• Title of publication: Synthesis and Structure of an Amino-Linked N-Heterocyclic Carbene and the Reactivity of its Aluminum Adduct
• Authors of publication: Shih, Wei-Chih; Wang, Chun-Han; Chang, Yang-Ting; Yap, Glenn P. A.; Ong, Tiow-Gan
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 4
• Pages of publication: 1060
• a: 8.7287 ± 0.0003 Å
• b: 17.7547 ± 0.0005 Å
• c: 12.5192 ± 0.0004 Å
• α: 90°
• β: 105.462 ± 0.001°
• γ: 90°
• Cell volume: 1869.95 ± 0.1 ų
• Cell temperature: 150 ± 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No