Information card for entry 1542795

Structure parameters

• Formula: C39 H30 N4 O7
• Calculated formula: C39 H30 N4 O7
• SMILES: Oc1cc(O)cc2OC(=C(O)C(=O)c12)c1ccc(O)c(O)c1.n1ccc(cc1)/C=C/c1ccncc1.n1ccc(cc1)/C=C/c1ccncc1
• Title of publication: Combinatorial selection of molecular conformations and supramolecular synthons in quercetin cocrystal landscapes: a route to ternary solids
• Authors of publication: Dubey, Ritesh; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 402 - 408
• a: 18.0656 ± 0.0011 Å
• b: 11.6584 ± 0.0006 Å
• c: 16.661 ± 0.001 Å
• α: 90°
• β: 115.565 ± 0.002°
• γ: 90°
• Cell volume: 3165.5 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No