Information card for entry 4508535

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: C52 H58 F2 N2 O4
• Calculated formula: C52 H58 F2 N2 O4
• SMILES: Fc1c(C#C[C@@]2(O)[C@]3(CC[C@@H]4c5ccc(OC)cc5CC[C@H]4[C@@H]3CC2)C)ccc(C#C[C@@]2(O)[C@@]3([C@H]([C@H]4[C@@H](c5ccc(OC)cc5CC4)CC3)CC2)C)c1F.C(#N)C.N#CC
• 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: 12.6657 ± 0.00029 Å
• b: 13.1555 ± 0.0004 Å
• c: 26.4441 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4406.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0686
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1322
• Weighted residual factors for all reflections included in the refinement: 0.1407
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No