Information card for entry 4509630

Structure parameters

• Formula: C20 H22 N4 O6
• Calculated formula: C20 H22 N4 O6
• SMILES: O=C(O)c1cc(C(=O)O)cc(c1)C(=O)[O-].[nH]1[nH+]c(c(c1C)Cc1c(n[nH]c1C)C)C
• Title of publication: Construction of Extended Molecular Networks with Heterosynthons in Cocrystals of Pyrazole and Acids
• Authors of publication: Basu, Tannistha; Sparkes, Hazel A.; Mondal, Raju
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 12
• Pages of publication: 5164
• a: 15.9936 ± 0.0011 Å
• b: 15.8382 ± 0.0011 Å
• c: 7.7126 ± 0.0005 Å
• α: 90°
• β: 101.528 ± 0.002°
• γ: 90°
• Cell volume: 1914.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.0574
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0901
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No