Information card for entry 4511731

Structure parameters

• Chemical name: 1,4-bis(17?-hydroxy-17?-ethynyl-4-estren-3-one)-2,3-difluorobenzene
• Formula: C46 H52 F2 O4
• Calculated formula: C46 H52 F2 O4
• Title of publication: Steroidal Wheel-and-Axle Host Type Molecules: Insights from Awkward Shape, Conformation,Z′ > 1 and Packing
• Authors of publication: Ramirez-Montes, Pedro I.; Ochoa, María E.; Santillan, Rosa; Ramírez, Daniel J.; Farfán, Norberto
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 9
• Pages of publication: 4681
• a: 21.2058 ± 0.0007 Å
• b: 17.4701 ± 0.0011 Å
• c: 17.1129 ± 0.0008 Å
• α: 90°
• β: 125.14 ± 0.0022°
• γ: 90°
• Cell volume: 5184.3 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1999
• Residual factor for significantly intense reflections: 0.106
• Weighted residual factors for significantly intense reflections: 0.2651
• Weighted residual factors for all reflections included in the refinement: 0.3298
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No