Information card for entry 2213505

Structure parameters

• Chemical name: 5-Bromoanthranil
• Formula: C7 H4 Br N O
• Calculated formula: C7 H4 Br N O
• SMILES: Brc1ccc2c(c1)con2
• Title of publication: 5-Bromoanthranil
• Authors of publication: Farrugia, Louis J.; Hartley, Richard C.; Main, Calver A.; Rahman, Shahzad S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: o2540 - o2541
• a: 3.8265 ± 0.0002 Å
• b: 9.6148 ± 0.0006 Å
• c: 8.9964 ± 0.0005 Å
• α: 90°
• β: 97.948 ± 0.004°
• γ: 90°
• Cell volume: 327.81 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0319
• Residual factor for significantly intense reflections: 0.0271
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes