Information card for entry 2201806

Structure parameters

• Chemical name: 5,11,17,23-Tetrakis(diphenylphosphinoyl)-25,26,27,28-tetrapropoxycalix[4]arene
• Formula: C64 H66 O6 P2
• Calculated formula: C64 H66 O6 P2
• SMILES: P(=O)(c1ccccc1)(c1cc2c(OCCC)c(c1)Cc1c(OCCC)c(ccc1)Cc1c(OCCC)c(cc(P(=O)(c3ccccc3)c3ccccc3)c1)Cc1c(OCCC)c(ccc1)C2)c1ccccc1
• Title of publication: 5,17-Bis(diphenylphosphinoyl)-25,26,27,28-tetrapropoxycalix[4]arene
• Authors of publication: Jeunesse, Cathérine; Matt, Dominique; Jones, Peter G.; Thönnessen, Holger
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 4
• Pages of publication: o428 - o429
• a: 12.1097 ± 0.0015 Å
• b: 24.311 ± 0.003 Å
• c: 9.209 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2711.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes