Information card for entry 7211140

Structure parameters

• Formula: C21 H16 N2 O7
• Calculated formula: C21 H16 N2 O7
• SMILES: o1c(c(O)c(=O)c2ccc(O)cc12)c1cc(O)c(O)cc1.O=C(N)c1ccncc1
• Title of publication: Cocrystals of fisetin, luteolin and genistein with pyridinecarboxamide coformers: crystal structures, analysis of intermolecular interactions, spectral and thermal characterization
• Authors of publication: Sowa, Michał; Ślepokura, Katarzyna; Matczak-Jon, Ewa
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 38
• Pages of publication: 7696
• a: 8.747 ± 0.003 Å
• b: 10.231 ± 0.003 Å
• c: 10.915 ± 0.003 Å
• α: 110.96 ± 0.03°
• β: 98.49 ± 0.03°
• γ: 98 ± 0.03°
• Cell volume: 882.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0687
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1253
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No