Information card for entry 7220903

Structure parameters

• Formula: C12 H12 N4 O4
• Calculated formula: C12 H12 N4 O4
• SMILES: O=C([O-])c1nc2c([nH]c1=O)cccc2.O.[nH]1cc[nH+]c1
• Title of publication: Crystal-to-crystal structural transformation of hydrogen-bonding molecular crystals of (imidazolium)(3-hydroxy-2-quinoxalinecarboxylate) through H2O adsorption‒desorption
• Authors of publication: Yoshii, Y.; Sakai, K.; Hoshino, N.; Takeda, T.; Noro, S.; Nakamura, T.; Akutagawa, T.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 31
• Pages of publication: 5962
• a: 7.02478 ± 0.00013 Å
• b: 16.0194 ± 0.0003 Å
• c: 21.5034 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2419.84 ± 0.08 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.1138
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 0.815
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No