Information card for entry 7220783

Structure parameters

• Formula: C44 H32
• Calculated formula: C44 H32
• SMILES: c1c2Cc3c4cccccc4c(c3)Cc3cc(c4cccccc34)Cc3c4cccccc4c(c3)Cc1c1cccccc21
• Title of publication: Supramolecular host-guest complexation of Lash's calix[4]azulene with tetraalkylammonium salts: binding and DFT computational studies
• Authors of publication: Rahman, Shofiur; Zein, Ahmed; Dawe, Louise N.; Shamov, Grigory; Thordarson, Pall; Georghiou, Paris Elias
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 21.779 ± 0.011 Å
• b: 4.904 ± 0.002 Å
• c: 27.269 ± 0.012 Å
• α: 90°
• β: 97.075 ± 0.008°
• γ: 90°
• Cell volume: 2890 ± 2 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 2
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0751
• Residual factor for significantly intense reflections: 0.0658
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1415
• Goodness-of-fit parameter for all reflections included in the refinement: 1.179
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No