Information card for entry 4038496

Structure parameters

• Formula: C54 H78 O8
• Calculated formula: C54 H78 O8
• Title of publication: Synthesis and Solid-State Dynamics of a Crystalline Steroid Molecular Rotor without the Alkyne Axle: Steroid Dimers Based on a 1,4-Di(1,3-dioxan-2-yl)benzene Moiety.
• Authors of publication: Vargas-Romero, Katherine; Martínez-Torres, Fátima C; Aguilar-Granda, Andrés; Pérez-Estrada, Salvador; Flores-Alamo, Marcos; Rodríguez-Molina, Braulio; Iglesias-Arteaga, Martín A
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2020
• Journal volume: 85
• Journal issue: 13
• Pages of publication: 8501 - 8509
• a: 13.7565 ± 0.0007 Å
• b: 10.3255 ± 0.0006 Å
• c: 16.8608 ± 0.0007 Å
• α: 90°
• β: 100.716 ± 0.004°
• γ: 90°
• Cell volume: 2353.2 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1397
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No