Information card for entry 4508536

Structure parameters

• Chemical name: 2,5-bis[3-methoxy-estra-1,3,5-(10)-trien-17a-ethynyl]-1,4-difluorobenzene
• Formula: C54 H66 F2 N2 O6
• Calculated formula: C54 H66 F2 N2 O6
• 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: 12.898 ± 0.002 Å
• b: 13.128 ± 0.002 Å
• c: 28.309 ± 0.005 Å
• α: 90°
• β: 97.773 ± 0.002°
• γ: 90°
• Cell volume: 4749.4 ± 1.3 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: 0.1158
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No