Information card for entry 7053750

Structure parameters

• Formula: C39 H38 N3 O4.5
• Calculated formula: C39 H37 N3 O4.5
• SMILES: c1(c2cccc1Cc1c(c(cc(c1)CC#N)Cc1c(c(cc(c1)CC#N)Cc1c(c(cc(c1)CC#N)C2)O)O)O)OCCCCC.O
• 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: 17.6804 ± 0.0002 Å
• b: 18.0029 ± 0.0004 Å
• c: 10.2337 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3257.37 ± 0.15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.12
• Residual factor for significantly intense reflections: 0.085
• Weighted residual factors for significantly intense reflections: 0.21
• Weighted residual factors for all reflections included in the refinement: 0.231
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No