Information card for entry 4127314

Structure parameters

• Formula: C62 H44.71 Cl5.11 N6 O12
• Calculated formula: C62 H44.72 Cl5.10833 N6 O12
• Title of publication: Supramolecular Tessellations by a Rigid Naphthalene Diimide Triangle.
• Authors of publication: Beldjoudi, Yassine; Narayanan, Ashwin; Roy, Indranil; Pearson, Tyler J.; Cetin, M. Mustafa; Nguyen, Minh T.; Krzyaniak, Matthew D.; Alsubaie, Fehaid M.; Wasielewski, Michael R.; Stupp, Samuel I.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• a: 26.2442 ± 0.001 Å
• b: 26.2442 ± 0.001 Å
• c: 26.2442 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 18075.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 5
• Space group number: 198
• Hermann-Mauguin space group symbol: P 21 3
• Hall space group symbol: P 2ac 2ab 3
• Residual factor for all reflections: 0.0697
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1651
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No