Information card for entry 4079180

Structure parameters

• Formula: C22 H17 Br N2
• Calculated formula: C22 H17 Br N2
• SMILES: Brc1c(n(c2ccccc12)C)N=C(c1ccccc1)c1ccccc1
• Title of publication: Copper-Mediated Multiple C–H Functionalization of AromaticN-Heterocycles: Bromoamination of Indoles and Pyrroles
• Authors of publication: John, Alex; Nicholas, Kenneth M.
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 22
• Pages of publication: 7914
• a: 8.59 ± 0.003 Å
• b: 9.837 ± 0.003 Å
• c: 21.36 ± 0.007 Å
• α: 101.861 ± 0.007°
• β: 91.029 ± 0.007°
• γ: 97.388 ± 0.006°
• Cell volume: 1749.9 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.084
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No