Information card for entry 7226450

Structure parameters

• Formula: C11 H16 N10 O8
• Calculated formula: C11 H16 N10 O8
• SMILES: O=C([O-])c1cc(C(=O)O)n[nH]1.NNC(=[NH+]N)NN.OC(=O)c1cc(C(=O)O)n[nH]1
• 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: 8.7785 ± 0.0004 Å
• b: 9.7547 ± 0.0004 Å
• c: 10.2957 ± 0.0005 Å
• α: 93.527 ± 0.002°
• β: 101.291 ± 0.002°
• γ: 102.406 ± 0.002°
• Cell volume: 839.43 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0437
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.1066
• Weighted residual factors for all reflections included in the refinement: 0.1137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No