Information card for entry 1520287

Structure parameters

• Formula: C11 H11 Br2 N
• Calculated formula: C11 H11 Br2 N
• SMILES: Brc1c2N=C(C(C)(c2cc(Br)c1)C)C
• Title of publication: 5,7-dibromo-2,3,3-trimethyl-3H-indole
• Authors of publication: Holliman, Peter J.; Tizzard, Graham J.; Hursthouse, Michael B.; Lamond, Steven J.
• Journal of publication: Crystal Structure Report Archive
• Year of publication: 2009
• Pages of publication: 1229
• a: 12.0452 ± 0.0003 Å
• b: 11.8133 ± 0.0003 Å
• c: 8.0824 ± 0.0002 Å
• α: 90°
• β: 96.646 ± 0.002°
• γ: 90°
• Cell volume: 1142.35 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0479
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.305
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No