Information card for entry 4106134

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: O[C@@]1([C@@]2([C@H]([C@H]3[C@@H](c4c(CC3)cc(cc4)OC)CC2)CC1)C)C#Cc1ccc(C#C[C@@]2(O)[C@@]3([C@H]([C@H]4[C@H](CC3)c3c(CC4)cc(OC)cc3)CC2)C)cc1
• 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
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 7280 - 7283
• a: 14.873 ± 0.002 Å
• b: 14.873 ± 0.002 Å
• c: 14.794 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2834.1 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0977
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 0.942
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No