Information card for entry 1542808

Structure parameters

• Formula: C69 H50 N6 O14 S6
• Calculated formula: C69 H50 N6 O14 S6
• 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: 12.547 ± 0.002 Å
• b: 13.299 ± 0.002 Å
• c: 18.49 ± 0.003 Å
• α: 94.246 ± 0.007°
• β: 90.204 ± 0.006°
• γ: 98.776 ± 0.007°
• Cell volume: 3040.5 ± 0.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1023
• Residual factor for significantly intense reflections: 0.0666
• Weighted residual factors for significantly intense reflections: 0.1658
• Weighted residual factors for all reflections included in the refinement: 0.1877
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No