Information card for entry 7226451

Structure parameters

• Formula: C6 H11 N5 O5
• Calculated formula: C6 H11 N5 O5
• SMILES: O.OC(=O)c1cc(C(=O)[O-])[nH]n1.NC(=[NH2+])N
• Title of publication: Structural and anti-oxidant properties of guanidinium pyrazole-3,5-dicarboxylates
• Authors of publication: Packiaraj, S.; Pushpaveni, A.; Govindarajan, S.; Rawson, J. M.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 41
• Pages of publication: 7978
• a: 12.7602 ± 0.0004 Å
• b: 9.0277 ± 0.0004 Å
• c: 17.1544 ± 0.0007 Å
• α: 90°
• β: 95.503 ± 0.003°
• γ: 90°
• Cell volume: 1967 ± 0.13 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0392
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No