Information card for entry 4030582

Structure parameters

• Formula: C52 H48 N2
• Calculated formula: C50.65 H44.4 N2
• Title of publication: Scalable, chromatography-free synthesis of alkyl-tethered pyrene-based materials. Application to first-generation "archipelago model" asphaltene compounds.
• Authors of publication: Diner, Colin; Scott, David E.; Tykwinski, Rik R.; Gray, Murray R.; Stryker, Jeffrey M.
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2015
• Journal volume: 80
• Journal issue: 3
• Pages of publication: 1719 - 1726
• a: 9.0178 ± 0.0003 Å
• b: 8.8539 ± 0.0003 Å
• c: 46.2151 ± 0.0014 Å
• α: 90°
• β: 93.785 ± 0.002°
• γ: 90°
• Cell volume: 3681.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.119
• Residual factor for significantly intense reflections: 0.0719
• Weighted residual factors for significantly intense reflections: 0.1731
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No