Information card for entry 1542519

Structure parameters

• Chemical name: 5-Bromo-1<i>H</i>-indole-2,3-dione
• Formula: C8 H4 Br N O2
• Calculated formula: C8 H4 Br N O2
• SMILES: Brc1cc2C(=O)C(=O)Nc2cc1
• Title of publication: 5-Bromo-1<i>H</i>-indole-2,3-dione
• Authors of publication: Gurung, Sita; Golen, James A.; Manke, David R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 2
• Pages of publication: x160177
• a: 25.1411 ± 0.0018 Å
• b: 5.6851 ± 0.0004 Å
• c: 5.1593 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 737.42 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0297
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.053
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.121
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes