Information card for entry 7209546

Structure parameters

• Common name: 4,4'-AzoPy 1-HB-XB (4-pyridyl)-N=N-(4-pyridyl), (4-I-F4- PhCOOH)
• Chemical name: 4,4'-AzoPy 1-HB-XB (4-pyridyl)-N=N-(4-pyridyl), (4-I-F4-PhCOOH)
• Formula: C17 H9 F4 I N4 O2
• Calculated formula: C17 H9 F4 I N4 O2
• 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: 6.2112 ± 0.0008 Å
• b: 8.1879 ± 0.0011 Å
• c: 8.9824 ± 0.0012 Å
• α: 84.843 ± 0.003°
• β: 70.837 ± 0.003°
• γ: 77.402 ± 0.003°
• Cell volume: 421.03 ± 0.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0433
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No