Information card for entry 1542784

Structure parameters

• Formula: C39 H46 N6 O7
• Calculated formula: C39 H46 N6 O7
• SMILES: C1(C(=O)c2c(cc(cc2OC=1c1ccc(c(c1)O)O)O)O)O.c1(c(C)nc(c(C)n1)C)C.c1(c(C)nc(c(C)n1)C)C.c1(c(C)nc(c(C)n1)C)C
• 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: 9.076 ± 0.0013 Å
• b: 8.9616 ± 0.0013 Å
• c: 22.501 ± 0.003 Å
• α: 90°
• β: 93.554 ± 0.007°
• γ: 90°
• Cell volume: 1826.6 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.0824
• Residual factor for significantly intense reflections: 0.0579
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1304
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No