Information card for entry 1542801

Structure parameters

• Formula: C25 H18 N4 O7
• Calculated formula: C25 H18 N4 O7
• SMILES: O1C(=C(O)C(=O)c2c1cc(O)cc2O)c1cc(O)c(O)cc1.N(=N/c1ccncc1)\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: 21.647 ± 0.003 Å
• b: 12.8623 ± 0.0016 Å
• c: 15.712 ± 0.002 Å
• α: 90°
• β: 101.543 ± 0.007°
• γ: 90°
• Cell volume: 4286.2 ± 1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0517
• Weighted residual factors for significantly intense reflections: 0.1221
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 0.887
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No