Information card for entry 2234491

Structure parameters

• Common name: 4-Chlorobenzoyl-<i>meso</i>-octamethylcalix[2]pyrrolidino[2]pyrrole
• Chemical name: 21-[(4-chlorophenyl)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: C35 H47 Cl N4 O
• Calculated formula: C35 H47 Cl N4 O
• SMILES: Clc1ccc(C(=O)N2C3C(c4[nH]c(C(C5NC(C(c6[nH]c(C(C2CC3)(C)C)cc6)(C)C)CC5)(C)C)cc4)(C)C)cc1
• Title of publication: 4-Chlorobenzoyl-<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: o976 - o977
• a: 10.3224 ± 0.0006 Å
• b: 12.0389 ± 0.0004 Å
• c: 25.3311 ± 0.0013 Å
• α: 90°
• β: 96.798 ± 0.004°
• γ: 90°
• Cell volume: 3125.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0883
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.0932
• Weighted residual factors for all reflections included in the refinement: 0.102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes