Information card for entry 1573477

Structure parameters

• Chemical name: 1,2-bis(4-Pyridyl)ethane fumaric acid
• Formula: C16 H16 N2 O4
• Calculated formula: C16 H16 N2 O4
• SMILES: c1cc(ccn1)CCc1ccncc1.C(=O)(O)/C=C/C(=O)O
• Title of publication: Managing negative linear compressibility and thermal expansion through steric hindrance: a case study of 1,2-bis(4'-pyridyl)ethane cocrystals.
• Authors of publication: Patyk-Kaźmierczak, Ewa; Szymańska, Kornelia; Kaźmierczak, Michał
• Journal of publication: IUCrJ
• Year of publication: 2025
• Journal volume: 12
• Journal issue: 1
• a: 16.6633 ± 0.0006 Å
• b: 4.7294 ± 0.0002 Å
• c: 19.6488 ± 0.0007 Å
• α: 90°
• β: 110.091 ± 0.004°
• γ: 90°
• Cell volume: 1454.24 ± 0.1 ų
• Cell temperature: 99.9 ± 0.3 K
• Ambient diffraction temperature: 99.9 ± 0.3 K
• 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: 0.0389
• Residual factor for significantly intense reflections: 0.0321
• Weighted residual factors for significantly intense reflections: 0.0817
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No