Information card for entry 4512633

Structure parameters

• Common name: (est)(pfn)
• Chemical name: estrone:perfluoronaphthalene 1:1
• Formula: C28 H22 F8 O2
• Calculated formula: C28 H22 F8 O2
• SMILES: c1cc(cc2CC[C@H]3[C@H](c12)CC[C@@]1([C@@H]3CCC1=O)C)O.c1(c(c2c(c(c(c(c2c(c1F)F)F)F)F)F)F)F
• Title of publication: Molecular Recognition of Steroid Hormones in the Solid State: Stark Differences in Cocrystallization of β-Estradiol and Estrone
• Authors of publication: Ardila-Fierro, Karen J.; André, Vânia; Tan, Davin; Duarte, M. Teresa; Lancaster, Robert W.; Karamertzanis, Panagiotis G.; Friščić, Tomislav
• Journal of publication: Crystal Growth & Design
• Year of publication: 2015
• Journal volume: 15
• Journal issue: 3
• Pages of publication: 1492
• a: 13.827 ± 0.002 Å
• b: 7.142 ± 0.004 Å
• c: 23.804 ± 0.003 Å
• α: 90°
• β: 90.925 ± 0.005°
• γ: 90°
• Cell volume: 2350.4 ± 1.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1668
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1196
• Goodness-of-fit parameter for all reflections included in the refinement: 0.909
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No