Information card for entry 7133557

Structure parameters

• Chemical name: 1,2-bis(4-Pyridyl)ethane fumaric acid
• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• Title of publication: Metal-free negative linear compressibility (NLC) material - the cocrystal of 1,2-bis(4-pyridyl)ethane and fumaric acid.
• Authors of publication: Patyk-Kaźmierczak, Ewa; Kaźmierczak, Michał
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 75
• Pages of publication: 10310 - 10313
• a: 16.808 ± 0.006 Å
• b: 4.246 ± 0.0008 Å
• c: 20.027 ± 0.008 Å
• α: 90°
• β: 114.38 ± 0.05°
• γ: 90°
• Cell volume: 1301.8 ± 0.9 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Ambient diffracton pressure: 1850000 kPa
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.1205
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.1976
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No