Information card for entry 7053751

Structure parameters

• Formula: C40 H39 N3 O4
• Calculated formula: C40 H39 N3 O4
• SMILES: c1(c2cccc1Cc1c(c(cc(c1)CC#N)Cc1c(c(cc(c1)CC#N)Cc1c(c(cc(c1)CC#N)C2)O)O)O)OCCCCCC
• 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: 17.6752 ± 0.0005 Å
• b: 17.6984 ± 0.0007 Å
• c: 10.6227 ± 0.0004 Å
• α: 90 ± 0.002°
• β: 90 ± 0.002°
• γ: 90 ± 0.002°
• Cell volume: 3323 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.136
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.222
• Weighted residual factors for all reflections included in the refinement: 0.245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No