Information card for entry 1501918

Structure parameters

• Formula: C44 H60 N4 O4
• Calculated formula: C44 H60 N4 O4
• SMILES: COc1c2Nc3cc(cc(c3OC)Nc3cc(cc(Nc4c(c(Nc1cc(c2)C(C)(C)C)cc(c4)C(C)(C)C)OC)c3OC)C(C)(C)C)C(C)(C)C
• Title of publication: Spontaneous and selective CO2 sorption under ambient conditions in seemingly nonporous molecular crystal of azacalix[5]arene pentamethyl ether.
• Authors of publication: Tsue, Hirohito; Ono, Kohei; Tokita, Satoshi; Ishibashi, Koichi; Matsui, Kazuhiro; Takahashi, Hiroki; Miyata, Kazuyuki; Takahashi, Daisuke; Tamura, Rui
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 490 - 493
• a: 12.7494 ± 0.0007 Å
• b: 16.1119 ± 0.0008 Å
• c: 21.2918 ± 0.0011 Å
• α: 90°
• β: 101.332 ± 0.0018°
• γ: 90°
• Cell volume: 4288.4 ± 0.4 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.1252
• Residual factor for significantly intense reflections: 0.0631
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.2083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No