Information card for entry 2225075

Structure parameters

• Chemical name: 25,26,27,28-Tetrapropoxycalix[4]arene-5,17-dicarbonitrile
• Formula: C42 H46 N2 O4
• Calculated formula: C42 H46 N2 O4
• SMILES: CCCOc1c2cccc1Cc1cc(C#N)cc(c1OCCC)Cc1c(c(Cc3c(c(C2)cc(C#N)c3)OCCC)ccc1)OCCC
• Title of publication: 25,26,27,28-Tetrapropoxycalix[4]arene-5,17-dicarbonitrile
• Authors of publication: Budka, Jan; Eigner, Václav; Holakovský, Roman; Kovaříček, Petr; Loužilová, Tereza
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 2
• Pages of publication: o419 - o420
• a: 19.398 ± 0.004 Å
• b: 10.6491 ± 0.0012 Å
• c: 34.391 ± 0.002 Å
• α: 90°
• β: 93.987 ± 0.01°
• γ: 90°
• Cell volume: 7087 ± 1.7 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.145
• Residual factor for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.0631
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0988
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes