Information card for entry 7209551

Structure parameters

• Common name: 4,4'AzoPy 5-HBXB (4-pyridyl)-N=N-(4-pyridyl), (4-Br-F4-PhCHO oxime)2
• Chemical name: 4,4'AzoPy 5-HBXB (4-pyridyl)-N=N-(4-pyridyl), (4-Br-F4-PhCHO oxime)2
• Formula: C24 H12 Br2 F8 N6 O2
• Calculated formula: C24 H12 Br2 F8 N6 O2
• SMILES: Brc1c(c(c(c(c1F)F)/C=N/O)F)F.c1nccc(c1)/N=N/c1ccncc1.Brc1c(c(c(c(c1F)F)/C=N/O)F)F
• Title of publication: Competing hydrogen-bond and halogen-bond donors in crystal engineering
• Authors of publication: Aakeröy, Christer B.; Panikkattu, Sheelu; Chopade, Prashant D.; Desper, John
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 16
• Pages of publication: 3125
• a: 10.2846 ± 0.001 Å
• b: 4.6215 ± 0.0005 Å
• c: 27.841 ± 0.002 Å
• α: 90°
• β: 98.246 ± 0.006°
• γ: 90°
• Cell volume: 1309.6 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• 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: 0.0763
• Residual factor for significantly intense reflections: 0.0595
• Weighted residual factors for significantly intense reflections: 0.1457
• Weighted residual factors for all reflections included in the refinement: 0.1586
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No