Information card for entry 4114116

Structure parameters

• Chemical name: 2:1 Tri-N,N',N''-(n-butyl)mellitic triimide/2,3,6,7,10,11-hexahydroxytriphenylene co-crystal
• Formula: C69 H85.4 N7 O25.2
• Calculated formula: C69 H77 N7 O25.2
• Title of publication: Complementary C3-Symmetric Donor-Acceptor Components: Cocrystal Structure and Control of Mesophase Stability
• Authors of publication: Lee Y. Park; Darren G. Hamilton; Edward A. McGehee; Kathryn A. McMenimen
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 10586 - 10590
• a: 12.8563 ± 0.0008 Å
• b: 15.5927 ± 0.0009 Å
• c: 18.9159 ± 0.0011 Å
• α: 105.647 ± 0.001°
• β: 100.891 ± 0.001°
• γ: 91.528 ± 0.001°
• Cell volume: 3573.6 ± 0.4 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 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: 0.1166
• Residual factor for significantly intense reflections: 0.1047
• Weighted residual factors for significantly intense reflections: 0.2368
• Weighted residual factors for all reflections included in the refinement: 0.2434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.281
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No