Information card for entry 7220902

Structure parameters

• Formula: C12 H10 N4 O3
• Calculated formula: C12 H10 N4 O3
• SMILES: O=C([O-])c1nc2c([nH]c1=O)cccc2.[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: 10.4529 ± 0.0001 Å
• b: 16.105 ± 0.0002 Å
• c: 7.25488 ± 0.0001 Å
• α: 90°
• β: 112.369 ± 0.001°
• γ: 90°
• Cell volume: 1129.41 ± 0.02 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0419
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0927
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No