Information card for entry 4122942

Structure parameters

• Formula: C60 H42 N6 O12
• Calculated formula: C60 H42 N6 O12
• SMILES: O=C1N2[C@@H]3[C@@H](N4C(=O)c5ccc6C(=O)C([C@@H]7[C@@H](N8C(=O)c9ccc%10C(=O)N([C@@H]%11[C@@H](N%12C(=O)c%13ccc1c1c(ccc(C%12=O)c%131)C2=O)CCCC%11)C(=O)c1ccc(C8=O)c9c%101)CCCC7)C(=O)c1ccc(C4=O)c5c61)CCCC3
• Title of publication: Assembly of Supramolecular Nanotubes from Molecular Triangles and 1,2-Dihalohydrocarbons.
• Authors of publication: Liu, Zhichang; Liu, Guoliang; Wu, Yilei; Cao, Dennis; Sun, Junling; Schneebeli, Severin T.; Nassar, Majed S.; Mirkin, Chad A.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141114095931006
• a: 46.8926 ± 0.0008 Å
• b: 16.3192 ± 0.0003 Å
• c: 40.7083 ± 0.0007 Å
• α: 90°
• β: 90.6571 ± 0.0012°
• γ: 90°
• Cell volume: 31150 ± 0.9 ų
• Cell temperature: 240 ± 2 K
• Ambient diffraction temperature: 240 K
• Number of distinct elements: 4
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No