Information card for entry 4502093

Structure parameters

• Formula: C25 H24 F2 N6 O13
• Calculated formula: C25 H24 F2 N6 O13
• SMILES: C(c1c(cc(cc1)F)F)(O)(Cn1nc[nH+]c1)Cn1nc[nH+]c1.[O-]C(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=O)O.OC(=O)/C=C\C(=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: 5.4983 ± 0.0001 Å
• b: 13.8723 ± 0.0005 Å
• c: 18.4331 ± 0.0005 Å
• α: 98.062 ± 0.001°
• β: 91.748 ± 0.002°
• γ: 95.479 ± 0.002°
• Cell volume: 1384.34 ± 0.07 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: 0.0733
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.126
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No