Information card for entry 1542495

Structure parameters

• Chemical name: 6-Bromo-1<i>H</i>-indole-2,3-dione hemihydrate
• Formula: C8 H5 Br N O2.5
• Calculated formula: C8 H5 Br N O2.5
• SMILES: Brc1ccc2C(=O)C(=O)Nc2c1.O
• Title of publication: 6-Bromo-1<i>H</i>-indole-2,3-dione hemihydrate
• Authors of publication: Turbitt, John R.; Golen, James A.; Manke, David R.
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 1
• Pages of publication: x152434
• a: 7.4556 ± 0.0011 Å
• b: 12.9055 ± 0.0019 Å
• c: 16.334 ± 0.002 Å
• α: 90°
• β: 95.063 ± 0.005°
• γ: 90°
• Cell volume: 1565.5 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120.15 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0617
• Weighted residual factors for all reflections included in the refinement: 0.0651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes