Information card for entry 1520051

Structure parameters

• Common name: 4PAzP 170
• Chemical name: 4-pyridylazophenyl
• Formula: C11 H9 N3
• Calculated formula: C11 H9 N3
• SMILES: 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: 5.9077 ± 0.0007 Å
• b: 7.4479 ± 0.0009 Å
• c: 21.752 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 957.1 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0923
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1285
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No