Information card for entry 2223821

Structure parameters

• Chemical name: 4,4'-Bipyridine‒pyroglutamic acid (1/2)
• Formula: C20 H22 N4 O6
• Calculated formula: C20 H22 N4 O6
• SMILES: OC(=O)C1NC(=O)CC1.OC(=O)C1NC(=O)CC1.n1ccc(cc1)c1ccncc1
• Title of publication: 4,4'-Bipyridine‒pyroglutamic acid (1/2)
• Authors of publication: Arman, Hadi D.; Kaulgud, Trupta; Tiekink, Edward R. T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: o2950
• a: 7.444 ± 0.003 Å
• b: 11.511 ± 0.004 Å
• c: 12.845 ± 0.004 Å
• α: 66.274 ± 0.017°
• β: 74.203 ± 0.017°
• γ: 86.91 ± 0.02°
• Cell volume: 967.6 ± 0.6 ų
• Cell temperature: 98 ± 2 K
• Ambient diffraction temperature: 98 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.068
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.121
• Weighted residual factors for all reflections included in the refinement: 0.128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes