Information card for entry 7226453

Structure parameters

• Formula: C7 H18 N10 O5
• Calculated formula: C7 H18 N10 O5
• SMILES: O=C([O-])c1n[nH]c(c1)C(=O)[O-].[NH2+]=C(N)NN.NC(=[NH2+])NN.O
• 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: 3.9966 ± 0.0002 Å
• b: 12.0312 ± 0.0006 Å
• c: 15.5723 ± 0.0009 Å
• α: 71.941 ± 0.002°
• β: 89.275 ± 0.002°
• γ: 84.754 ± 0.002°
• Cell volume: 708.81 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0532
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1095
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No