Information card for entry 7116541

Structure parameters

• Formula: C64 H46
• Calculated formula: C64 H46
• SMILES: c1(ccccc1C)C.c1(c2ccccc2cc2ccccc12)c1c2ccccc2cc2ccccc12
• Title of publication: Separation of xylenes by enclathration
• Authors of publication: Luigi R. Nassimbeni; Nikoletta B. Bathori; Leena Desiree Patel; Hong Su; Edwin Weber
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3627
• a: 11.3462 ± 0.0004 Å
• b: 14.6342 ± 0.0005 Å
• c: 27.3605 ± 0.0009 Å
• α: 101.652 ± 0.002°
• β: 99.918 ± 0.002°
• γ: 92.534 ± 0.002°
• Cell volume: 4368.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 2
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0921
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1212
• Weighted residual factors for all reflections included in the refinement: 0.1393
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No