Information card for entry 4509634

Structure parameters

• Formula: C13 H20 N4 O2
• Calculated formula: C13 H20 N4 O2
• SMILES: n1[nH]c(c(Cc2c(n[nH]c2C)C)c1C)C.OC(=O)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: 8.588 ± 0.0006 Å
• b: 15.6232 ± 0.0011 Å
• c: 21.717 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2913.8 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1394
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No