Information card for entry 4127700

Structure parameters

• Formula: C10 H12 N2 O5
• Calculated formula: C10 H12 N2 O5
• 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: 6.721 ± 0.004 Å
• b: 7.967 ± 0.004 Å
• c: 10.75 ± 0.006 Å
• α: 76.398 ± 0.005°
• β: 89.55 ± 0.006°
• γ: 80.515 ± 0.006°
• Cell volume: 551.5 ± 0.5 ų
• Cell temperature: 230 K
• Ambient diffraction temperature: 230 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: 0.0788
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1789
• Weighted residual factors for all reflections included in the refinement: 0.1793
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.6 Å
• Diffraction radiation type: neutrons
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No