Information card for entry 4512634

Structure parameters

• Common name: (bes)(phe)
• Chemical name: beta-estradiol:phenanthrene 1:1
• Formula: C32 H34 O2
• Calculated formula: C32 H34 O2
• SMILES: c1cc(cc2CC[C@@H]3[C@@H](c12)CC[C@]1([C@H]3CC[C@@H]1O)C)O.c1cc2ccc3ccccc3c2cc1
• 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: 7.349 ± 0.0007 Å
• b: 18.363 ± 0.0018 Å
• c: 18.6054 ± 0.0018 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2510.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No