Information card for entry 2018790

Structure parameters

• Chemical name: 3-bromo-5-nitrosalicylaldehyde phenylhydrazone
• Formula: C13 H10 Br N3 O3
• Calculated formula: C13 H10 Br N3 O3
• SMILES: Brc1cc(N(=O)=O)c(O)c(/C=N/Nc2ccccc2)c1
• Title of publication: Contrasting the supramolecular structures in the isomeric pair 5-bromo-3-nitrosalicylaldehyde phenylhydrazone and 3-bromo-5-nitrosalicylaldehyde phenylhydrazone
• Authors of publication: Gomes, Ligia R.; Low, John Nicolson; Wardell, James L.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 2
• Pages of publication: 150 - 155
• a: 8.517 ± 0.004 Å
• b: 21.699 ± 0.009 Å
• c: 14.301 ± 0.006 Å
• α: 90°
• β: 90.31 ± 0.009°
• γ: 90°
• Cell volume: 2643 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.062
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1174
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes