Information card for entry 4106133

Structure parameters

• Common name: Compound 2
• Chemical name: 1,4-bis[3-methoxy-estra-1,3,5-(10)-trien-17α-ethynyl]phenylene
• Formula: C48 H54 O4
• Calculated formula: C48 H54 O4
• SMILES: c1(ccc(cc1)C#C[C@]1(O)CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCc2c1ccc(OC)c2)C)C#C[C@]1(O)CC[C@@H]2[C@@]1(CC[C@H]1[C@H]2CCc2c1ccc(OC)c2)C
• Title of publication: Anisochronous Dynamics in a Crystalline Array of Steroidal Molecular Rotors: Evidence of Correlated Motion within 1D Helical Domains
• Authors of publication: Braulio Rodríguez-Molina; Norberto Farfán; Margarita Romero; J. Manuel Méndez-Stivalet; Rosa Santillan; Miguel A. Garcia-Garibay
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 7280 - 7283
• a: 14.7945 ± 0.0006 Å
• b: 14.7945 ± 0.0006 Å
• c: 14.7246 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2791.1 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 145
• Hermann-Mauguin space group symbol: P 32
• Hall space group symbol: P 32
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.0818
• Weighted residual factors for all reflections included in the refinement: 0.0925
• Goodness-of-fit parameter for all reflections included in the refinement: 0.981
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No