Information card for entry 2222296

Structure parameters

• Chemical name: 25,26,27,28-Tetrabutoxy-5,11,17,23-tetra-<i>tert</i>-butylcalix[4]arene chloroform tetrasolvate dihydrate
• Formula: C64 H96 Cl12 O6
• Calculated formula: C64 H96 Cl12 O6
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.CCCCOc1c2Cc3cc(cc(c3OCCCC)Cc3cc(cc(Cc4c(c(Cc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OCCCC)c3OCCCC)C(C)(C)C)C(C)(C)C.O.O
• Title of publication: 25,26,27,28-Tetrabutoxy-5,11,17,23-tetra-<i>tert</i>-butylcalix[4]arene chloroform tetrasolvate dihydrate
• Authors of publication: Li, Zhengyi; Yuan, Dinghao; Xi, Haitao; Sun, Xiaoqiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 7
• Pages of publication: o1697
• a: 23.697 ± 0.006 Å
• b: 13.682 ± 0.006 Å
• c: 25.402 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8236 ± 5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1109
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes