Information card for entry 4502095

Structure parameters

• Formula: C18 H20 F2 N6 O5
• Calculated formula: C18 H20 F2 N6 O5
• SMILES: Fc1c(ccc(F)c1)C(O)(Cn1ncnc1)Cn1ncnc1.OC(=O)CCCC(=O)O
• Title of publication: Fluconazole Cocrystals with Dicarboxylic Acids
• Authors of publication: Kastelic, Jože; Hodnik, Žiga; Šket, Primož; Plavec, Janez; Lah, Nina; Leban, Ivan; Pajk, Matjaž; Planinšek, Odon; Kikelj, Danijel
• Journal of publication: Crystal Growth & Design
• Year of publication: 2010
• Journal volume: 10
• Journal issue: 11
• Pages of publication: 4943
• a: 5.6897 ± 0.0002 Å
• b: 10.659 ± 0.0003 Å
• c: 17.0635 ± 0.0005 Å
• α: 72.909 ± 0.002°
• β: 84.453 ± 0.002°
• γ: 80.863 ± 0.002°
• Cell volume: 975.22 ± 0.05 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0846
• Weighted residual factors for all reflections included in the refinement: 0.0944
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No