Information card for entry 1520046

Structure parameters

• Common name: 4PAzP.4,6-diCl res 250
• Chemical name: 4-pyridylazophenyl 4,6-dichloro-1,3-benzenediol
• Formula: C28 H22 Cl2 N6 O2
• Calculated formula: C28 H22 Cl2 N6 O2
• SMILES: n1ccc(N=Nc2ccccc2)cc1.n1ccc(N=Nc2ccccc2)cc1.Clc1c(O)cc(O)c(Cl)c1
• 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: 15.6347 ± 0.0016 Å
• b: 15.989 ± 0.0016 Å
• c: 10.646 ± 0.0011 Å
• α: 90°
• β: 95.252 ± 0.005°
• γ: 90°
• Cell volume: 2650.1 ± 0.5 ų
• Cell temperature: 250 ± 2 K
• Ambient diffraction temperature: 250 ± 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: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1063
• Weighted residual factors for all reflections included in the refinement: 0.1232
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No