Information card for entry 4123056

Structure parameters

• Formula: C23 H24 N2 O9
• Calculated formula: C23 H24 N2 O9
• 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: 6.7868 ± 0.0001 Å
• b: 10.8904 ± 0.0002 Å
• c: 15.7778 ± 0.0002 Å
• α: 70.88 ± 0.001°
• β: 81.554 ± 0.001°
• γ: 83.156 ± 0.001°
• Cell volume: 1086.72 ± 0.03 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0925
• Residual factor for significantly intense reflections: 0.0542
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No