Information card for entry 2227383

Structure parameters

• Chemical name: Fluconazolium picrate
• Formula: C19 H15 F2 N9 O8
• Calculated formula: C19 H15 F2 N9 O8
• SMILES: C(n1nc[nH+]c1)C(O)(c1c(F)cc(F)cc1)Cn1ncnc1.c1([O-])c(cc(cc1N(=O)=O)N(=O)=O)N(=O)=O
• Title of publication: Fluconazolium picrate
• Authors of publication: Dutkiewicz, Grzegorz; Chidan Kumar, C. S.; Yathirajan, H. S.; Narayana, B.; Kubicki, Maciej
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: o2568
• a: 5.647 ± 0.001 Å
• b: 17.347 ± 0.002 Å
• c: 22.571 ± 0.002 Å
• α: 90°
• β: 94.27 ± 0.01°
• γ: 90°
• Cell volume: 2204.9 ± 0.5 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 5
• 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: 0.0564
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.078
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes