Information card for entry 7207189

Structure parameters

• Formula: C44.4 H60 N4 O4.8
• Calculated formula: C44.4 H60 N4 O4.8
• Title of publication: Crystallographic analysis of CO2 sorption state in seemingly nonporous molecular crystal of azacalix[4]arene tetramethyl ether exhibiting highly selective CO2 uptake
• Authors of publication: Tsue, Hirohito; Takahashi, Hiroki; Ishibashi, Koichi; Inoue, Rikako; Shimizu, Shun; Takahashi, Daisuke; Tamura, Rui
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 3
• Pages of publication: 1021
• a: 12.836 ± 0.008 Å
• b: 16.215 ± 0.009 Å
• c: 21.46 ± 0.013 Å
• α: 90°
• β: 101.817 ± 0.01°
• γ: 90°
• Cell volume: 4372 ± 5 ų
• Cell temperature: 133 K
• Ambient diffraction temperature: 133 ± 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: 0.2393
• Residual factor for significantly intense reflections: 0.1433
• Weighted residual factors for significantly intense reflections: 0.3704
• Weighted residual factors for all reflections included in the refinement: 0.4355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.213
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No