Information card for entry 1542532

Structure parameters

• Chemical name: 4-Bromo-1<i>H</i>-indole-2,3-dione
• Formula: C8 H4 Br N O2
• Calculated formula: C8 H4 Br N O2
• SMILES: Brc1c2C(=O)C(=O)Nc2ccc1
• Title of publication: 4-Bromo-1<i>H</i>-indole-2,3-dione
• Authors of publication: Huang, Haobo; Golen, James A.; Manke, David R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 2
• Pages of publication: x160007
• a: 7.3655 ± 0.0011 Å
• b: 13.689 ± 0.002 Å
• c: 7.2866 ± 0.0012 Å
• α: 90°
• β: 93.378 ± 0.005°
• γ: 90°
• Cell volume: 733.4 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 5
• 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: 0.0209
• Residual factor for significantly intense reflections: 0.0185
• Weighted residual factors for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections included in the refinement: 0.0493
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes