Information card for entry 2012624

Structure parameters

• Chemical name: triethylammonium 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
• Formula: C34 H39 N O4
• Calculated formula: C34 H39 N O4
• SMILES: Oc1c2cccc1Cc1c(O)c(ccc1)Cc1c([O-])c(ccc1)Cc1c(O)c(ccc1)C2.[NH+](CC)(CC)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: 18.3531 ± 0.0018 Å
• b: 10.871 ± 0.0012 Å
• c: 13.821 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2757.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.1
• Residual factor for significantly intense reflections: 0.057
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes