Information card for entry 7051855

Structure parameters

• Common name: 9,9'-(ethyne-1,2-diyl)difluoren-9-ol. (acetonitrile). (water) clathrate
• Chemical name: 9,9'-(ethyne-1,2-diyl)difluoren-9-ol. (acetonitrile). (water) clathrate
• Formula: C30 H25 N O3
• Calculated formula: C30 H22 N O3
• SMILES: c1cccc2c1C(O)(C#CC1(O)c3ccccc3c3ccccc13)c1ccccc21.O.N#CC
• 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: 11.176 ± 0.002 Å
• b: 18.325 ± 0.004 Å
• c: 23.185 ± 0.005 Å
• α: 90°
• β: 97.89 ± 0.03°
• γ: 90°
• Cell volume: 4703.3 ± 1.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1067
• Weighted residual factors for all reflections included in the refinement: 0.1321
• Goodness-of-fit parameter for all reflections included in the refinement: 0.833
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No