Information card for entry 2243993

Structure parameters

• Chemical name: 4,6-Dibromo-2,3,3-trimethyl-3<i>H</i>-indol-1-ium iodide
• Formula: C12 H14 Br2 I N
• Calculated formula: C12 H14 Br2 I N
• 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: 8.3507 ± 0.0006 Å
• b: 7.3719 ± 0.0005 Å
• c: 11.718 ± 0.0008 Å
• α: 90°
• β: 92.755 ± 0.006°
• γ: 90°
• Cell volume: 720.53 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1155
• Weighted residual factors for all reflections included in the refinement: 0.1209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes