Information card for entry 4314572

Structure parameters

• Chemical name: Tris(4-pyridylmethyl)cyclotriguaiacylene
• Formula: C42 H39 N3 O6
• Calculated formula: C42 H39 N3 O6
• SMILES: O(c1cc2Cc3c(Cc4c(Cc2cc1OC)cc(OCc1ccncc1)c(OC)c4)cc(OCc1ccncc1)c(OC)c3)Cc1ccncc1
• 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: 62.828 ± 0.004 Å
• b: 62.828 ± 0.004 Å
• c: 9.807 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 33525 ± 5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1156
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.18
• Weighted residual factors for all reflections included in the refinement: 0.2249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No