Information card for entry 4123060

Structure parameters

• Formula: C28 H30 N4 O8
• Calculated formula: C28 H30 N4 O8
• SMILES: OCCOCCN1C(=O)c2cc3C(=O)N(CCOCCO)C(=O)c3cc2C1=O.Nc1c2cccc(N)c2ccc1
• 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: 9.5063 ± 0.0004 Å
• b: 12.1715 ± 0.0006 Å
• c: 12.8872 ± 0.0006 Å
• α: 61.896 ± 0.003°
• β: 89.095 ± 0.003°
• γ: 76.689 ± 0.003°
• Cell volume: 1272.5 ± 0.11 ų
• Cell temperature: 84 ± 2 K
• Ambient diffraction temperature: 84.44 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: 0.0792
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.1468
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No