Information card for entry 7209548

Structure parameters

• Common name: 4,4'-AzoPy 3-HBXB (4-pyridyl)-N=N-(4-pyridyl), 4-I-F4-PhOH
• Chemical name: 4,4'-AzoPy 3-HBXB (4-pyridyl)-N=N-(4-pyridyl), 4-I-F4-PhOH
• Formula: C16 H9 F4 I N4 O
• Calculated formula: C16 H9 F4 I 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: 6.1515 ± 0.0005 Å
• b: 9.8197 ± 0.0007 Å
• c: 13.7443 ± 0.001 Å
• α: 81.558 ± 0.003°
• β: 85.932 ± 0.003°
• γ: 78.342 ± 0.003°
• Cell volume: 803.57 ± 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: 0.0293
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0756
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No