Information card for entry 4104002

Structure parameters

• Formula: C14 H10 N2 O4
• Calculated formula: C14 H10 N2 O4
• SMILES: C1([O-])=C(C(=O)C1=O)O.c1cc(cc[nH+]1)c1ccncc1
• Title of publication: Temperature- and Pressure-Induced Proton Transfer in the 1:1 Adduct Formed between Squaric Acid and 4,4'-Bipyridine
• Authors of publication: David M. S. Martins; Derek S. Middlemiss; Colin R. Pulham; Chick C. Wilson; Mark T. Weller; Paul F. Henry; Norman Shankland; Kenneth Shankland; William G. Marshall; Richard M. Ibberson; Kevin Knight; Stephen Moggach; Michela Brunelli; Carole A. Morrison
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 3884 - 3893
• a: 3.7975 ± 0.0001 Å
• b: 11.1996 ± 0.0003 Å
• c: 27.4424 ± 0.0007 Å
• α: 90°
• β: 92.236 ± 0.002°
• γ: 90°
• Cell volume: 1166.25 ± 0.05 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0501
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for all reflections: 0.1064
• Weighted residual factors for significantly intense reflections: 0.1035
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0528
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes