Information card for entry 7211145

Structure parameters

• Formula: C21 H16 N2 O7
• Calculated formula: C21 H16 N2 O7
• SMILES: o1c(cc(=O)c2c(O)cc(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: 4.278 ± 0.002 Å
• b: 12.561 ± 0.004 Å
• c: 17.37 ± 0.006 Å
• α: 94.86 ± 0.03°
• β: 92.76 ± 0.03°
• γ: 99.14 ± 0.03°
• Cell volume: 916.4 ± 0.6 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: 0.1656
• Residual factor for significantly intense reflections: 0.0689
• Weighted residual factors for significantly intense reflections: 0.1043
• Weighted residual factors for all reflections included in the refinement: 0.1281
• 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