Information card for entry 7223232

Structure parameters

• Formula: C4 H3 Na O4
• Calculated formula: C4 H3 Na O4
• SMILES: C(=C\C(=O)O)/C(=O)[O-].[Na+]
• Title of publication: Tuning of double-well potential of short strong hydrogen bond by ionic interactions in alkali metal hydrodicarboxylates
• Authors of publication: Ananyev, Ivan V.; Bushmarinov, Ivan S.; Ushakov, Ivan E.; Aitkulova, Liliya I.; Lyssenko, Konstantin A.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 5.3257 ± 0.0001 Å
• b: 6.488 ± 0.0001 Å
• c: 7.934 ± 0.0002 Å
• α: 82.04 ± 0.001°
• β: 87.928 ± 0.001°
• γ: 67.23 ± 0.001°
• Cell volume: 250.298 ± 0.009 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0341
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0926
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No