Information card for entry 7220774

Structure parameters

• Common name: 1,4-bis-(([3-hydroxy-diphenyl]-phenylmethyl)-ethynyl)-phenylene acetone solvate
• Chemical name: 1,4-bis-(([3-hydroxy-diphenyl]-phenylmethyl)-ethynyl)-phenylene acetone solvate
• Formula: C54 H46 O4
• Calculated formula: C54 H46 O4
• Title of publication: Crystalline arrays of molecular rotors with TIPS-trityl and phenolic-trityl stators using phenylene, 1,2-difluorophenylene and pyridine rotators
• Authors of publication: Arcos-Ramos, Rafael; Rodriguez-Molina, Braulio; Ramirez-Montes, Pedro; Gonzalez-Rodriguez, Edgar; Ochoa, Maria; Santillan, Rosa; Farfán, Norberto; Garcia-Garibay, Miguel A
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.9512 ± 0.00029 Å
• b: 10.1347 ± 0.0004 Å
• c: 13.2279 ± 0.0005 Å
• α: 79.9847 ± 0.0017°
• β: 74.7185 ± 0.0017°
• γ: 64.7483 ± 0.0019°
• Cell volume: 1044.36 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1387
• Residual factor for significantly intense reflections: 0.0826
• Weighted residual factors for significantly intense reflections: 0.2174
• Weighted residual factors for all reflections included in the refinement: 0.2512
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No