Information card for entry 2234085

Structure parameters

• Common name: 4-Methoxybenzoyl-meso-octamethylcalix[2]pyrrolidino[2]pyrrole
• Chemical name: 21-[(4-methoxyphenyl)carbonyl]-2,2,7,7,12,12,17,17-octamethyl-21,22,23,24- tetraazapentacyclo[16.2.1.1^3,6^.1^8,11^.1^13,16^]tetracosa-3,5,13,15-tetraene
• Formula: C36 H50 N4 O2
• Calculated formula: C36 H50 N4 O2
• SMILES: O=C(N1C2C(c3[nH]c(C(C4NC(C(c5[nH]c(C(C1CC2)(C)C)cc5)(C)C)CC4)(C)C)cc3)(C)C)c1ccc(OC)cc1
• Title of publication: 4-Methoxybenzoyl-<i>meso</i>-octamethylcalix[2]pyrrolidino[2]pyrrole: an acyl chloride derivative of a partially reduced calix[4]pyrrole
• Authors of publication: Journot, Guillaume; Neier, Reinhard; Stoeckli-Evans, Helen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o929 - o930
• a: 10.315 ± 0.0004 Å
• b: 11.8104 ± 0.0005 Å
• c: 26.1856 ± 0.001 Å
• α: 90°
• β: 98.629 ± 0.003°
• γ: 90°
• Cell volume: 3153.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0713
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes