Information card for entry 4122939

Structure parameters

• Formula: C66 H54 Br6 N6 O12
• Calculated formula: C66 H54 Br6 N6 O12
• 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: 15.7472 ± 0.001 Å
• b: 16.1193 ± 0.0013 Å
• c: 16.2046 ± 0.0012 Å
• α: 119.442 ± 0.004°
• β: 100.225 ± 0.003°
• γ: 92.957 ± 0.004°
• Cell volume: 3478.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1084
• Residual factor for significantly intense reflections: 0.0968
• Weighted residual factors for significantly intense reflections: 0.2768
• Weighted residual factors for all reflections included in the refinement: 0.2928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.278
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No