Information card for entry 4314573

Structure parameters

• Chemical name: tris{4-(4-pyridyl)phenylester)cyclotriguaiacylene acetonitrile water clathrate
• Formula: C66.67 H55.67 B0 N6.33 O9.33
• Calculated formula: C66.6667 H54.99 N6.33333 O9.33333
• Title of publication: Tripodal 4-Pyridyl-Derived Host Ligands and Their Metallo-Supramolecular Chemistry: Stella Octangula and Bowl-Shaped Assemblies
• Authors of publication: Tanya K. Ronson; Christopher Carruthers; Julie Fisher; Thierry Brotin; Lindsay P. Harding; Pierre J. Rizkallah; Michaele J. Hardie
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 675 - 685
• a: 19.3666 ± 0.0004 Å
• b: 19.3666 ± 0.0004 Å
• c: 28.7185 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 9328.2 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 159
• Hermann-Mauguin space group symbol: P 3 1 c
• Hall space group symbol: P 3 -2c
• Residual factor for all reflections: 0.0938
• Residual factor for significantly intense reflections: 0.0763
• Weighted residual factors for significantly intense reflections: 0.2179
• Weighted residual factors for all reflections included in the refinement: 0.2447
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No