Information card for entry 4123063

Structure parameters

• Formula: C26 H28 N2 O10 S4
• Calculated formula: C26 H28 N2 O10 S4
• SMILES: C(O)COCCN1C(=O)c2c(C1=O)cc1C(=O)N(CCOCCO)C(=O)c1c2.OCC1=CSC(S1)=C1SC=C(S1)CO
• 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: 11.9236 ± 0.0004 Å
• b: 6.9553 ± 0.0003 Å
• c: 16.7123 ± 0.0005 Å
• α: 90°
• β: 104.157 ± 0.002°
• γ: 90°
• Cell volume: 1343.89 ± 0.08 ų
• Cell temperature: 85 ± 2 K
• Ambient diffraction temperature: 84.91 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0483
• Residual factor for significantly intense reflections: 0.0439
• Weighted residual factors for significantly intense reflections: 0.1187
• Weighted residual factors for all reflections included in the refinement: 0.1224
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No