Information card for entry 2243992

Structure parameters

• Chemical name: 4,6-Dibromo-2,3,3-trimethyl-3<i>H</i>-indole
• Formula: C11 H11 Br2 N
• Calculated formula: C11 H11 Br2 N
• SMILES: Brc1cc2N=C(C(c2c(Br)c1)(C)C)C
• Title of publication: Crystal structures and Hirshfeld analysis of 4,6-dibromoindolenine and its quaternized salt
• Authors of publication: Konovalova, Irina S.; Shishkina, Svitlana V.; Kobzev, Dmytro; Semenova, Olha; Tatarets, Anatoliy
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 12
• Pages of publication: 1203 - 1207
• a: 8.7761 ± 0.0005 Å
• b: 11.3876 ± 0.0007 Å
• c: 11.8654 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1185.81 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0469
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes