Information card for entry 7051859

Structure parameters

• Common name: 1.5(9,9'-(ethyne-1,2-diyl)difluoren-9-ol). 1.41(ethanol). 0.59(acetonitrile) clathrate
• Chemical name: 1.5(9,9'-(ethyne-1,2-diyl)difluoren-9-ol). 1.41(ethanol). 0.59(acetonitrile) clathrate
• Formula: C46 H36 N O4
• Calculated formula: C46 H33 N0.59 O4.41
• Title of publication: Selectivity and structure of mixed guest clathrates
• Authors of publication: le Roex, Tanya; Nassimbeni, Luigi R.; Weber, Edwin
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 5
• Pages of publication: 856
• a: 9.631 ± 0.0019 Å
• b: 11.548 ± 0.002 Å
• c: 16.154 ± 0.003 Å
• α: 80.54 ± 0.03°
• β: 87.79 ± 0.03°
• γ: 89.66 ± 0.03°
• Cell volume: 1770.9 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0868
• Residual factor for significantly intense reflections: 0.0468
• Weighted residual factors for significantly intense reflections: 0.1142
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No