Information card for entry 1573515

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: 16.48 ± 0.04 Å
• b: 4.5205 ± 0.0004 Å
• c: 19.083 ± 0.012 Å
• α: 90°
• β: 113.24 ± 0.16°
• γ: 90°
• Cell volume: 1306 ± 4 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Ambient diffracton pressure: 2460000 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: 0.1127
• Residual factor for significantly intense reflections: 0.0583
• Weighted residual factors for significantly intense reflections: 0.1512
• Weighted residual factors for all reflections included in the refinement: 0.1868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No