Information card for entry 1573519

Structure parameters

• Chemical name: 4,4'-Ethane-1,2-diyldipyridine succinic acid
• Formula: C16 H18 N2 O4
• Calculated formula: C16 H18 N2 O4
• SMILES: c1cc(ccn1)CCc1ccncc1.C(=O)(O)CCC(=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: 16.446 ± 0.01 Å
• b: 4.46879 ± 0.00018 Å
• c: 19.038 ± 0.003 Å
• α: 90°
• β: 113.81 ± 0.04°
• γ: 90°
• Cell volume: 1280.1 ± 0.9 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 2900000 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: 0.0966
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No