Information card for entry 1549979

Structure parameters

• Common name: diglycinium squarate
• Chemical name: Bis(carboxymethanaminium) 3,4-dioxocyclobut-1-ene-1,2-diolate
• Formula: C8 H12 N2 O8
• Calculated formula: C8 H12 N2 O8
• SMILES: C1(=O)C(=O)C([O-])=C1[O-].C(=O)(C[NH3+])O.C(=O)(C[NH3+])O
• Title of publication: Revision of the crystal structure of `bis(glycine) squaric acid'
• Authors of publication: Seidel, Rüdiger W.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 9
• Pages of publication: x181324
• a: 16.805 ± 0.0016 Å
• b: 8.3008 ± 0.0008 Å
• c: 15.7976 ± 0.0013 Å
• α: 90°
• β: 100.259 ± 0.009°
• γ: 90°
• Cell volume: 2168.5 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes