Information card for entry 7053752

Structure parameters

• Formula: C38 H34 N4 O4
• Calculated formula: C38 H34 N4 O4
• SMILES: O(c1c2Cc3cc(cc(Cc4cc(cc(Cc5cc(cc(Cc1ccc2)c5O)CC#N)c4O)CC#N)c3O)CC#N)CC.N#CC
• Title of publication: Trianionic calix[4]arene monoalkoxy derivatives: synthesis, solid-state structures and self-assembly properties
• Authors of publication: Suwinska, Kinga; Shkurenko, Oleksandr; Mbemba, Cyrille; Leydier, Antoine; Jebors, Said; Coleman, Anthony W.; Matar, Rima; Falson, Pierre
• Journal of publication: New Journal of Chemistry
• Year of publication: 2008
• Journal volume: 32
• Journal issue: 11
• Pages of publication: 1988
• a: 11.3123 ± 0.0004 Å
• b: 11.9398 ± 0.0005 Å
• c: 12.7159 ± 0.0004 Å
• α: 72.295 ± 0.002°
• β: 83.791 ± 0.002°
• γ: 74.991 ± 0.002°
• Cell volume: 1579.52 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0702
• Residual factor for significantly intense reflections: 0.0501
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1177
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No