Information card for entry 7220776

Structure parameters

• Common name: 1,4-bis-(([3-hydroxy-diphenyl]-phenylmethyl)-ethynyl)-phenylene methanol solvate
• Chemical name: 1,4-bis-(([3-hydroxy-diphenyl]-phenylmethyl)-ethynyl)-phenylene methanol solvate
• Formula: C48 H25 O6
• Calculated formula: C50 H42 O4
• SMILES: Oc1cccc(C(C#Cc2ccc(cc2)C#CC(c2cc(O)ccc2)(c2ccccc2)c2ccccc2)(c2ccccc2)c2ccccc2)c1.CO.CO
• 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: 8.5248 ± 0.001 Å
• b: 8.5869 ± 0.001 Å
• c: 14.1894 ± 0.0017 Å
• α: 75.054 ± 0.002°
• β: 80.68 ± 0.002°
• γ: 70.627 ± 0.002°
• Cell volume: 943.39 ± 0.19 ų
• Cell temperature: 393 ± 2 K
• Ambient diffraction temperature: 393 ± 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: 0.0526
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.1165
• Weighted residual factors for all reflections included in the refinement: 0.1231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No