Information card for entry 2012625

Structure parameters

• Chemical name: tris(triethylammonium) tris{26,27,28-trihydroxypentacyclo[19.3.1.1^3,7^.1^9,13^.1^15,19^]octacosa- 1(25),3,5,7(28),9,11,13(27),15,17,19(26),21,23-dodecaen-25-olate} acetonitrile solvate
• Formula: C104 H120 N4 O12
• Calculated formula: C104 H120 N4 O12
• SMILES: Oc1c2cccc1Cc1c([O-])c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2.[NH+](CC)(CC)CC.N#CC
• Title of publication: Two triethylammonium ion complexes of monoanionic calix[4]arene
• Authors of publication: Thuéry, Pierre; Asfari, Zouhair; Nierlich, Martine; Vicens, Jacques
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 4
• Pages of publication: o223 - o225
• a: 20.1364 ± 0.0014 Å
• b: 30.908 ± 0.0014 Å
• c: 16.0088 ± 0.001 Å
• α: 90°
• β: 118.587 ± 0.003°
• γ: 90°
• Cell volume: 8748.9 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.095
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.14
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes