Information card for entry 2234481

Structure parameters

• Common name: 2,2,21,21-tetrakis(trifluoromethyl)-7,16,26,35- tetraoxaheptacyclo[34.2.2.2^3,6^.2^17,20^.2^22,25^.0^9,14^.0^28,33^] hexatetraconta-1(38),3,5,9,11,13,17,19,22,24,28(33),29,31,36,39,41,43,45- octadecaene-8,15,27,34-tetrone tetrahydrofuran monosolvate
• Chemical name: 5,7,13,15-Tetraoxo-2,2,10,10-tetrakis(trifluoromethyl)-4,8,12,16- tetraoxa1-(1,4),3(1,4),6(1,2),9(1,4),11(1,4),14(1,2)-hexabenzenahexadecaphane tetrahydrofuran monosolvate
• Formula: C50 H32 F12 O9
• Calculated formula: C50 H32 F12 O9
• SMILES: C1CCCO1.O=C1Oc2ccc(cc2)C(c2ccc(cc2)OC(=O)c2ccccc2C(=O)Oc2ccc(C(c3ccc(OC(=O)c4c1cccc4)cc3)(C(F)(F)F)C(F)(F)F)cc2)(C(F)(F)F)C(F)(F)F
• Title of publication: 5,7,13,15-Tetraoxo-2,2,10,10-tetrakis(trifluoromethyl)-4,8,12,16-tetraoxa-1(1,4),3(1,4),6(1,2),9(1,4),11(1,4),14(1,2)-hexabenzenahexadecaphane tetrahydrofuran monosolvate
• Authors of publication: Guo, Qing-Zhong; Du, Yi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 4
• Pages of publication: o1126
• a: 9.3857 ± 0.0017 Å
• b: 11.2748 ± 0.0017 Å
• c: 12.615 ± 0.002 Å
• α: 105.715 ± 0.014°
• β: 97.969 ± 0.014°
• γ: 103.167 ± 0.014°
• Cell volume: 1222.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1453
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.14
• Weighted residual factors for all reflections included in the refinement: 0.1577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes