Information card for entry 4123059

Structure parameters

• Formula: C28 H28 N2 O10
• Calculated formula: C28 H28 N2 O10
• SMILES: C(COCCOc1cccc2c1cccc2OCCOCCO)O.N1C(=O)c2cc3C(=O)NC(=O)c3cc2C1=O
• 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: 6.6667 ± 0.0003 Å
• b: 23.3906 ± 0.001 Å
• c: 8.3455 ± 0.0003 Å
• α: 90°
• β: 104.657 ± 0.003°
• γ: 90°
• Cell volume: 1259.03 ± 0.09 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84.33 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1129
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.1522
• Weighted residual factors for all reflections included in the refinement: 0.1763
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No