Information card for entry 4123065

Structure parameters

• Formula: C32 H40 N2 O12 S2
• Calculated formula: C32 H40 N2 O12 S2
• SMILES: C1(=O)c2c(C(=O)N1)cc1C(=O)NC(=O)c1c2.c1(c2cccc(c2ccc1)OCCOCCO)OCCOCCO.O=S(C)C.O=S(C)C
• 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: 32.625 ± 0.003 Å
• b: 6.6459 ± 0.0007 Å
• c: 15.0606 ± 0.0015 Å
• α: 90°
• β: 95.288 ± 0.006°
• γ: 90°
• Cell volume: 3251.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.055
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.098
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No