Information card for entry 1520049

Structure parameters

• Common name: 4PAzP.4,6-diI res 190
• Chemical name: 4-pyridylazophenyl 4,6-diiodo-1,3-benzenediol
• Formula: C28 H22 I2 N6 O2
• Calculated formula: C28 H22 I2 N6 O2
• Title of publication: Achieving dynamic behaviour and thermal expansion in the organic solid state via co-crystallization
• Authors of publication: Hutchins, Kristin M.; Groeneman, Ryan H.; Reinheimer, Eric W.; Swenson, Dale C.; MacGillivray, Leonard R.
• Journal of publication: Chem. Sci.
• Year of publication: 2015
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 4717
• a: 8.982 ± 0.0009 Å
• b: 12.5271 ± 0.0013 Å
• c: 26.146 ± 0.003 Å
• α: 84.5 ± 0.005°
• β: 89.331 ± 0.005°
• γ: 74.563 ± 0.005°
• Cell volume: 2822.4 ± 0.5 ų
• Cell temperature: 190 ± 2 K
• Ambient diffraction temperature: 190 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0597
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No