Information card for entry 7209543

Structure parameters

• Common name: 3,3'-AzoPy 4-HBXB, (3-pyridyl)-N=N-(3-pyridyl), (4-Br-F4- PhOH)2
• Chemical name: 3,3'-AzoPy 4-HBXB, (3-pyridyl)-N=N-(3-pyridyl), (4-Br-F4-PhOH)2
• Formula: C22 H10 Br2 F8 N4 O2
• Calculated formula: C22 H10 Br2 F8 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: 18.2149 ± 0.0008 Å
• b: 16.4379 ± 0.0007 Å
• c: 7.4736 ± 0.0004 Å
• α: 90°
• β: 99.631 ± 0.002°
• γ: 90°
• Cell volume: 2206.17 ± 0.18 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0375
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No