Information card for entry 4122940

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: 15.7342 ± 0.0006 Å
• b: 16.0668 ± 0.0006 Å
• c: 16.1856 ± 0.0006 Å
• α: 119.55 ± 0.0016°
• β: 100.205 ± 0.0018°
• γ: 92.9355 ± 0.0018°
• Cell volume: 3457 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 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: 0.0543
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1458
• Weighted residual factors for all reflections included in the refinement: 0.1478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No