Information card for entry 1542791

Structure parameters

• Formula: C45 H36 N6 O8
• Calculated formula: C45 H36 N6 O8
• SMILES: O.c12cc(cc(c1C(=O)C(=C(c1cc(c(cc1)O)O)O2)O)O)O.c1cc(ccn1)c1ccncc1.c1cc(ccn1)c1ccncc1.c1cc(ccn1)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: 10.0222 ± 0.0012 Å
• b: 12.8756 ± 0.0016 Å
• c: 15.0597 ± 0.0018 Å
• α: 81.685 ± 0.006°
• β: 83.118 ± 0.006°
• γ: 76.273 ± 0.005°
• Cell volume: 1860.6 ± 0.4 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: 0.0606
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1343
• Goodness-of-fit parameter for all reflections included in the refinement: 0.876
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No