Information card for entry 4128217

Structure parameters

• Common name: mestranol rotor
• Chemical name: (8R,8'R,9S,9'S,13S,13'S,14S,14'S,17S,17'S)-17,17'-(1,4-phenylenebis(ethyne-2,1-diyl))bis(3-methoxy-13-methyl-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthren-17-ol
• Formula: C48 H54 O4
• Calculated formula: C48 H54 O4
• Title of publication: Throwing in a Monkey Wrench to Test and Determine Geared Motion in the Dynamics of a Crystalline One-Dimensional (1D) Columnar Rotor Array.
• Authors of publication: Pérez-Estrada, Salvador; Rodríguez-Molina, Braulio; Maverick, Emily F.; Khan, Saeed I.; Garcia-Garibay, Miguel A
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 6
• Pages of publication: 2413 - 2420
• a: 14.7106 ± 0.0004 Å
• b: 14.7106 ± 0.0004 Å
• c: 14.6565 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 2746.77 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0507
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.098
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No