Information card for entry 1520044

Structure parameters

• Common name: 4PAzP.4,6-diBr res 290
• Chemical name: 4-pyridylazophenyl 4,6-dibromo-1,3-benzenediol
• Formula: C28 H22 Br2 N6 O2
• Calculated formula: C28 H22 Br2 N6 O2
• SMILES: Brc1c(O)cc(O)c(Br)c1.n1ccc(/N=N/c2ccccc2)cc1.n1ccc(/N=N/c2ccccc2)cc1
• 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: 14.5095 ± 0.0015 Å
• b: 20.268 ± 0.002 Å
• c: 9.5541 ± 0.001 Å
• α: 90°
• β: 97.192 ± 0.005°
• γ: 90°
• Cell volume: 2787.6 ± 0.5 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• 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: 0.0956
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.991
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No