Information card for entry 4127699

Structure parameters

• Formula: C10 H12 N2 O5
• Calculated formula: C10 H12 N2 O5
• SMILES: O=C1C(=O)C(O)=C1[O-].[nH+]1c(C)c(ncc1)C.O
• Title of publication: Antiferroelectric Phase Transition in a Proton-Transfer Salt of Squaric Acid and 2,3-Dimethylpyrazine.
• Authors of publication: Lengyel, Jeff; Wang, Xiaoping; Choi, Eun Sang; Besara, Tiglet; Schönemann, Rico; Ramakrishna, Sanath Kumar; Holleman, Jade; Blockmon, Avery L.; Hughey, Kendall D.; Liu, Tianhan; Hudis, Jacob; Beery, Drake; Balicas, Luis; McGill, Stephen A.; Hanson, Kenneth; Musfeldt, Janice L.; Siegrist, Theo; Dalal, Naresh S.; Shatruk, Michael
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 41
• Pages of publication: 16279 - 16287
• a: 7.9812 ± 0.0016 Å
• b: 12.549 ± 0.003 Å
• c: 12.711 ± 0.003 Å
• α: 63.35 ± 0.03°
• β: 73.51 ± 0.03°
• γ: 83.41 ± 0.03°
• Cell volume: 1090.9 ± 0.5 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90.15 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: 0.0844
• Residual factor for significantly intense reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.2003
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.339
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No