Information card for entry 4508533

Structure parameters

• Common name: compound 2
• Chemical name: 2,5-bis[3-methoxy-estra-1,3,5-(10)-trien-17?-ethynyl]-fluorobenzene
• Formula: C48 H53 F O4
• Calculated formula: C48 H53.001 F0.999 O4
• 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: 7.0769 ± 0.0017 Å
• b: 17.65 ± 0.004 Å
• c: 30.592 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3821.2 ± 1.5 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: 0.0632
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No