Information card for entry 4122941

Structure parameters

• Formula: C61 H44 Cl N6 O12
• Calculated formula: C61 H44 Cl N6 O12
• SMILES: O=C1N2[C@H]3[C@H](N4C(=O)c5ccc6C(=O)N([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.ClCCCl
• 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: 46.2752 ± 0.0015 Å
• b: 16.1173 ± 0.0005 Å
• c: 40.4255 ± 0.0014 Å
• α: 90°
• β: 90.025 ± 0.002°
• γ: 90°
• Cell volume: 30150.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.07 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.085
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1802
• Weighted residual factors for all reflections included in the refinement: 0.1923
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No