Information card for entry 4509633

Structure parameters

• Formula: C46 H52 N8 O13
• Calculated formula: C46 H52 N8 O13
• SMILES: OC(=O)c1cccc(c1)C(=O)O.n1[nH]c(c(c1C)Cc1c([nH]nc1C)C)C.O=C(O)c1cc(ccc1)C(=O)[O-].O.[nH]1[nH+]c(c(c1C)Cc1c(n[nH]c1C)C)C.O=C(O)c1cc(ccc1)C(=O)O
• 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: 7.9325 ± 0.0004 Å
• b: 9.4304 ± 0.0004 Å
• c: 32.1998 ± 0.0014 Å
• α: 94.869 ± 0.002°
• β: 95.309 ± 0.002°
• γ: 105.175 ± 0.002°
• Cell volume: 2299.83 ± 0.18 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0771
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1139
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No