Information card for entry 1542792

Structure parameters

• Formula: C31 H28 N2 O9
• Calculated formula: C31 H28 N2 O9
• SMILES: OC1=C(Oc2cc(O)cc(O)c2C1=O)c1cc(O)c(O)cc1.n1ccc(cc1)/C=C/c1ccncc1.O1CCOCC1
• 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: 10.1899 ± 0.0009 Å
• b: 11.6532 ± 0.0011 Å
• c: 13.0214 ± 0.0012 Å
• α: 97.351 ± 0.007°
• β: 95.446 ± 0.007°
• γ: 115.237 ± 0.008°
• Cell volume: 1367.8 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0773
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No