Information card for entry 2007402

Structure parameters

• Chemical name: 5,17-Dinitro-11,23-diphthalimido-25,26,27,28-tetrapropoxycalix[4]arene
• Formula: C56 H52 N4 O12
• Calculated formula: C56 H52 N4 O12
• SMILES: c1(c2cc(cc1Cc1c(OCCC)c(cc(N3C(=O)c4ccccc4C3=O)c1)Cc1c(c(cc(c1)N(=O)=O)Cc1c(c(cc(N3C(=O)c4ccccc4C3=O)c1)C2)OCCC)OCCC)N(=O)=O)OCCC
• Title of publication: 5,17-Dinitro-11,23-diphthalimido-25,26,27,28-tetrapropoxycalix[4]arene
• Authors of publication: Spek, Anthony L.; Boerrigter, Harold; Verboom, Willem; Reinhoudt, David N.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 7
• Pages of publication: 1023 - 1025
• a: 23.437 ± 0.003 Å
• b: 11.8595 ± 0.0013 Å
• c: 17.898 ± 0.002 Å
• α: 90°
• β: 97.418 ± 0.01°
• γ: 90°
• Cell volume: 4933.1 ± 1 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes