Information card for entry 1501919

Structure parameters

• Formula: C55 H75 N5 O5
• Calculated formula: C55 H75 N5 O5
• SMILES: O(c1c2Nc3cc(cc(Nc4cc(cc(Nc5cc(cc(Nc6cc(cc(Nc1cc(c2)C(C)(C)C)c6OC)C(C)(C)C)c5OC)C(C)(C)C)c4OC)C(C)(C)C)c3OC)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: 17.115 Å
• b: 13.105 Å
• c: 26.8951 Å
• α: 90°
• β: 109.374°
• γ: 90°
• Cell volume: 5690.76 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Diffraction radiation wavelength: 1.0024 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No