Information card for entry 2015190

Structure parameters

• Chemical name: 2,4-difluorobenzaldehyde isonicotinoylhydrazone
• Formula: C13 H9 F2 N3 O
• Calculated formula: C13 H9 F2 N3 O
• SMILES: Fc1ccc(c(c1)F)/C=N/NC(=O)c1ccncc1
• Title of publication: π-Stacked hydrogen-bonded chains of rings in 2,4-difluorobenzaldehyde isonicotinoylhydrazone and hydrogen-bonded sheets in 2,3-dichlorobenzaldehyde isonicotinoylhydrazone
• Authors of publication: Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Ferreira, MArcelle de L.; Vasconcelos, Thatyana R. A.; Low, John N.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 10
• Pages of publication: o617 - o620
• a: 6.8859 ± 0.0003 Å
• b: 24.7258 ± 0.0012 Å
• c: 7.2582 ± 0.0002 Å
• α: 90°
• β: 107.953 ± 0.002°
• γ: 90°
• Cell volume: 1175.61 ± 0.08 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.052
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes