Information card for entry 7211139

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: 8.945 ± 0.003 Å
• b: 10.17 ± 0.003 Å
• c: 11.149 ± 0.003 Å
• α: 111.26 ± 0.03°
• β: 100.11 ± 0.03°
• γ: 97.47 ± 0.03°
• Cell volume: 909.6 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1456
• Residual factor for significantly intense reflections: 0.0786
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1611
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No