Information card for entry 4508534

Structure parameters

• Common name: compound 3
• Chemical name: 3,6-bis[3-methoxy-estra-1,3,5-(10)-trien-17a-ethynyl]-1,2-difluorobenzene
• Formula: C48 H52 F2 O4
• Calculated formula: C48 H52 F2 O4
• SMILES: O[C@@]1(C#Cc2c(F)c(F)c(C#C[C@]3(O)CC[C@@H]4[C@@]3(CC[C@H]3[C@H]4CCc4c3ccc(OC)c4)C)cc2)CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCc2c1ccc(OC)c2)C
• 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: 7.0371 ± 0.0011 Å
• b: 17.64 ± 0.003 Å
• c: 31.045 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3853.8 ± 1.1 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: 0.0516
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0916
• Weighted residual factors for all reflections included in the refinement: 0.0978
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No