Information card for entry 4123058

Structure parameters

• Formula: C46 H49 N5 O17
• Calculated formula: C46 H49 N5 O17
• Title of publication: Lock-Arm Supramolecular Ordering: A Molecular Construction Set for Cocrystallizing Organic Charge Transfer Complexes.
• Authors of publication: Blackburn, Anthea K.; Sue, Andrew C.-H.; Shveyd, Alexander K.; Cao, Dennis; Tayi, Alok; Narayanan, Ashwin; Rolczynski, Brian S.; Szarko, Jodi M.; Bozdemir, Ozgur A.; Wakabayashi, Rie; Lehrman, Jessica A.; Kahr, Bart; Chen, Lin X.; Nassar, Majed S.; Stupp, Samuel I.; Stoddart, J. Fraser
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Pages of publication: 141124065827003
• a: 6.7603 ± 0.0007 Å
• b: 10.8522 ± 0.0011 Å
• c: 15.785 ± 0.002 Å
• α: 71.882 ± 0.009°
• β: 81.81 ± 0.009°
• γ: 84.105 ± 0.008°
• Cell volume: 1087.3 ± 0.2 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84.64 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0771
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1528
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No