Information card for entry 4123057

Structure parameters

• Formula: C30 H30 N6 O4
• Calculated formula: C30 H30 N6 O4
• SMILES: C(COCCNc1cccc2c(cccc12)NCCOCCO)O.N#CC(=C1C=CC(=C(C#N)C#N)C=C1)C#N
• 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: 6.8961 ± 0.0002 Å
• b: 8.0293 ± 0.0003 Å
• c: 12.3435 ± 0.0004 Å
• α: 89.213 ± 0.001°
• β: 83.73 ± 0.002°
• γ: 73.487 ± 0.002°
• Cell volume: 651.25 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.98 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: 0.0321
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0832
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No