Information card for entry 4106694

Structure parameters

• Formula: C97 H112 N4 O
• Calculated formula: C96 H108 N4
• SMILES: n1(c2ccc3cc2c2c1ccc(c2)C#Cc1ccc2n(c4ccc(cc4c2c1)C#Cc1ccc2n(c4ccc(cc4c2c1)C#Cc1ccc2n(c4ccc(cc4c2c1)C#C3)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC)CCCCCCCCCC
• Title of publication: Engineering Solid-State Morphologies in Carbazole-Ethynylene Macrocycles
• Authors of publication: Aaron D. Finke; Dustin E. Gross; Amy Han; Jeffrey S. Moore
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 14063 - 14070
• a: 19.4024 ± 0.0007 Å
• b: 8.9759 ± 0.0003 Å
• c: 24.5083 ± 0.0007 Å
• α: 90°
• β: 106.389 ± 0.003°
• γ: 90°
• Cell volume: 4094.8 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1302
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2339
• Weighted residual factors for all reflections included in the refinement: 0.2609
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No