Information card for entry 7120171

Structure parameters

• Formula: C105 H162 Cl16 N6 O22
• Calculated formula: C105 H162 Cl16 N6 O22
• SMILES: c1(c2cc(cc1Cc1c(OC(=O)NC(C)(C)C)c(cc(c1)C(C)(C)C)Cc1c(OC(=O)NC(C)(C)C)c(cc(c1)C(C)(C)C)Cc1c(c(cc(c1)C(C)(C)C)Cc1c(OC(=O)NC(C)(C)C)c(cc(c1)C(C)(C)C)Cc1c(OC(=O)NC(C)(C)C)c(cc(c1)C(C)(C)C)C2)OC(=O)NC(C)(C)C)C(C)(C)C)OC(=O)NC(C)(C)C.O=C=O.O.O.C(C(Cl)Cl)(Cl)Cl.C(C(Cl)Cl)(Cl)Cl.O.O.O.O.C(C(Cl)Cl)(Cl)Cl.C(C(Cl)Cl)(Cl)Cl.O.O
• Title of publication: Encapsulation and solid state sequestration of gases by calix[6]arene-based molecular containers
• Authors of publication: Lavendomme, Roy; Ajami, Daniela; Moerkerke, Steven; Wouters, Johan; Rissanen, Kari; Luhmer, Michel; Jabin, Ivan
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 13.8689 ± 0.0009 Å
• b: 16.6934 ± 0.0013 Å
• c: 16.8118 ± 0.0012 Å
• α: 109.746 ± 0.007°
• β: 102.23 ± 0.006°
• γ: 102.209 ± 0.006°
• Cell volume: 3406.5 ± 0.5 ų
• Cell temperature: 149.95 ± 0.1 K
• Ambient diffraction temperature: 149.95 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2631
• Residual factor for significantly intense reflections: 0.2137
• Weighted residual factors for significantly intense reflections: 0.5386
• Weighted residual factors for all reflections included in the refinement: 0.5728
• Goodness-of-fit parameter for all reflections included in the refinement: 2.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No