Information card for entry 4106695

Structure parameters

• Formula: C98 H112 Cl4 N4
• Calculated formula: C96 H108 N4
• SMILES: c12ccc3cc1c1cc(ccc1n2CCCCCCCCCC)C#Cc1ccc2n(c4c(c2c1)cc(cc4)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCCCCCC)C#Cc1ccc2n(c4c(c2c1)cc(cc4)C#C3)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: 42.96 ± 0.017 Å
• b: 9.082 ± 0.004 Å
• c: 24.092 ± 0.01 Å
• α: 90°
• β: 105.579 ± 0.011°
• γ: 90°
• Cell volume: 9054 ± 7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1564
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No