Information card for entry 7209545

Structure parameters

• Common name: 3,3'-AzoPy 5-HBXB (3-pyridyl)-N=N-(3-pyridyl), (4-Br-F4-PhCHO oxime)2
• Chemical name: 3,3'-AzoPy 5-HBXB (3-pyridyl)-N=N-(3-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.c1c(cccn1)/N=N/c1cnccc1.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: 8.35 ± 0.0008 Å
• b: 8.3646 ± 0.0008 Å
• c: 9.8996 ± 0.001 Å
• α: 105.765 ± 0.003°
• β: 103.151 ± 0.003°
• γ: 99.733 ± 0.003°
• Cell volume: 628 ± 0.11 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0597
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1288
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No