Information card for entry 4508539

Structure parameters

• Common name: compound 5
• Chemical name: 3,6-bis[3-methoxy-estra-1,3,5-(10)-trien-17a-ethynyl] -1,2,4,5-tetrafluorobenzene
• Formula: C48 H50 F4 O4
• Calculated formula: C48 H50 F4 O4
• SMILES: Fc1c(C#C[C@]2(O)CC[C@@H]3[C@]2(C)CC[C@H]2[C@H]3CCc3c2ccc(OC)c3)c(F)c(F)c(c1F)C#C[C@]1(O)CC[C@@H]2[C@]1(C)CC[C@H]1[C@H]2CCc2c1ccc(OC)c2
• Title of publication: Conformational Polymorphism and Isomorphism of Molecular Rotors with Fluoroaromatic Rotators and Mestranol Stators
• Authors of publication: Rodríguez-Molina, Braulio; Ochoa, Ma. Eugenia; Romero, Margarita; Khan, Saeed I.; Farfán, Norberto; Santillan, Rosa; Garcia-Garibay, Miguel A.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 5107
• a: 17.3857 ± 0.0019 Å
• b: 19.968 ± 0.002 Å
• c: 22.353 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7760 ± 1.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0559
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.1001
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No