Information card for entry 4071382

Structure parameters

• Formula: C8 H13 Br N2
• Calculated formula: C8 H13 Br N2
• SMILES: [Br-].n1(c2[n+](cc1)CCC2C)C
• Title of publication: Catalytic Annulation of Heterocycles via a Novel Redox Process Involving the Imidazolium Salt N-Heterocyclic Carbene Couple
• Authors of publication: Normand, Adrien T.; Yen, Swee Kuan; Huynh, Han Vinh; Hor, T. S. Andy; Cavell, Kingsley J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 13
• Pages of publication: 3153
• a: 6.7845 ± 0.0014 Å
• b: 10.725 ± 0.002 Å
• c: 13.111 ± 0.003 Å
• α: 90°
• β: 101.54 ± 0.03°
• γ: 90°
• Cell volume: 934.7 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1441
• Residual factor for significantly intense reflections: 0.1339
• Weighted residual factors for significantly intense reflections: 0.3685
• Weighted residual factors for all reflections included in the refinement: 0.3727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.334
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No