Information card for entry 2218184

Structure parameters

• Chemical name: 5-Bromo-1H-indole-3-carboxaldehyde thiosemicarbazone
• Formula: C10 H9 Br N4 S
• Calculated formula: C10 H9 Br N4 S
• SMILES: Brc1ccc2[nH]cc(c2c1)/C=N/NC(=S)N
• Title of publication: 5-Bromo-1<i>H</i>-indole-3-carbaldehyde thiosemicarbazone
• Authors of publication: Rizal, Mohd. Razali; Ali, Hapipah Mohd.; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 5
• Pages of publication: o918
• a: 6.7731 ± 0.0002 Å
• b: 8.7551 ± 0.0002 Å
• c: 10.6539 ± 0.0002 Å
• α: 69.28 ± 0.001°
• β: 79.969 ± 0.001°
• γ: 72.886 ± 0.001°
• Cell volume: 563 ± 0.02 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0294
• Residual factor for significantly intense reflections: 0.0242
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes