Information card for entry 4508537

Structure parameters

• Common name: compound 4
• Chemical name: 2,5-bis[3-methoxy-estra-1,3,5-(10)-trien-17?-ethynyl]-1,4-difluorobenzene
• Formula: C52 H58 F2 N2 O4
• Calculated formula: C52 H58 F2 N2 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: 13.0753 ± 0.0008 Å
• b: 12.7032 ± 0.0008 Å
• c: 13.5212 ± 0.0008 Å
• α: 90°
• β: 103.593 ± 0.001°
• γ: 90°
• Cell volume: 2182.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.071
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.0871
• Weighted residual factors for all reflections included in the refinement: 0.0964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No