Information card for entry 7052563

Structure parameters

• Common name: 4-oxopimelic acid 4,4'-bipyridine
• Chemical name: 4-oxo-heptane-1,7-dioic acid 4,4'-bipyridine
• Formula: C17 H18 N2 O5
• Calculated formula: C17 H18 N2 O5
• SMILES: C(=O)(CCC(=O)CCC(=O)O)O.c1cc(ccn1)c1ccncc1
• Title of publication: The cocrystal of 4-oxopimelic acid and 4,4′-bipyridine: polymorphism and solid-state transformations
• Authors of publication: Halasz, Ivan; Rubčić, Mirta; Užarević, Krunoslav; Đilović, Ivica; Meštrović, Ernest
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 1
• Pages of publication: 24
• a: 15.8717 ± 0.0003 Å
• b: 9.4064 ± 0.0002 Å
• c: 17.3535 ± 0.0004 Å
• α: 90°
• β: 140.512 ± 0.001°
• γ: 90°
• Cell volume: 1647.53 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0589
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1112
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No