Information card for entry 7209549

Structure parameters

• Common name: 4,4'-AzoPy 4-HBXB (4-pyridyl)-N=N-(4-pyridyl), 4-Br-F4-PhOH
• Chemical name: 4,4'-AzoPy 4-HBXB (4-pyridyl)-N=N-(4-pyridyl), 4-Br-F4-PhOH
• Formula: C16 H9 Br F4 N4 O
• Calculated formula: C16 H9 Br F4 N4 O
• 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: 6.3706 ± 0.0003 Å
• b: 9.567 ± 0.0005 Å
• c: 13.3289 ± 0.0007 Å
• α: 79.453 ± 0.002°
• β: 83.09 ± 0.002°
• γ: 79.476 ± 0.001°
• Cell volume: 782.03 ± 0.07 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: 0.0311
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No