Information card for entry 1502106

Structure parameters

• Formula: C93 H81 O6
• Calculated formula: C93 H80.5 O6
• Title of publication: 1,8-Pyrenylene-ethynylene macrocycles.
• Authors of publication: Venkataramana, Gandikota; Dongare, Prateek; Dawe, Louise N.; Thompson, David W.; Zhao, Yuming; Bodwell, Graham J.
• Journal of publication: Organic letters
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 2240 - 2243
• a: 23.457 ± 0.003 Å
• b: 23.757 ± 0.005 Å
• c: 26.589 ± 0.005 Å
• α: 89.981 ± 0.016°
• β: 70.807 ± 0.01°
• γ: 81.113 ± 0.015°
• Cell volume: 13805 ± 4 ų
• Cell temperature: 128 ± 2 K
• Ambient diffraction temperature: 128 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.226
• Residual factor for significantly intense reflections: 0.1321
• Weighted residual factors for significantly intense reflections: 0.3022
• Weighted residual factors for all reflections included in the refinement: 0.3531
• Goodness-of-fit parameter for all reflections included in the refinement: 1.38
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No