Information card for entry 2206159

Structure parameters

• Chemical name: 5-Bromo-1H-indole-3-carbaldehyde 2-nitrophenylhydrazone hemihydrate
• Formula: C16 H12 Br N4 O3.5
• Calculated formula: C16 H12 Br N4 O3.5
• SMILES: Brc1cc2c(C=NNC(=O)c3c(N(=O)=O)cccc3)c[nH]c2cc1.O
• Title of publication: 5-Bromo-1<i>H</i>-indole-3-carbaldehyde 2-nitrophenylhydrazone hemihydrate
• Authors of publication: Ali, Hapipah M.; Abdul Halim, Siti Nadiah; Ng, Seik Weng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 7
• Pages of publication: o2308 - o2309
• a: 16.547 ± 0.004 Å
• b: 6.053 ± 0.002 Å
• c: 16.924 ± 0.004 Å
• α: 90°
• β: 111.93 ± 0.02°
• γ: 90°
• Cell volume: 1572.4 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 3 K
• Number of distinct elements: 5
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/a 1
• Hall space group symbol: -P 2ya
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0994
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes