Information card for entry 4106697

Structure parameters

• Formula: C82 H80 Cl4 N4
• Calculated formula: C82 H80 Cl4 N4
• SMILES: c12ccc3cc1c1cc(ccc1n2CCCCCC)C#Cc1ccc2n(c4c(c2c1)cc(cc4)C#Cc1ccc2c(c1)c1cc(ccc1n2CCCCCC)C#Cc1ccc2n(c4c(c2c1)cc(cc4)C#C3)CCCCCC)CCCCCC.C(Cl)Cl.C(Cl)Cl
• 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: 9.0398 ± 0.0009 Å
• b: 14.0715 ± 0.0013 Å
• c: 14.9754 ± 0.0014 Å
• α: 68.419 ± 0.003°
• β: 77.031 ± 0.003°
• γ: 73.791 ± 0.004°
• Cell volume: 1685.1 ± 0.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0709
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1431
• Weighted residual factors for all reflections included in the refinement: 0.1552
• 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