Information card for entry 1504339

Structure parameters

• Chemical name: 4,4'-bis(2-(4-pyrenyl)ethyl)-2,2'-bipyridine
• Formula: C46 H32 N2
• Calculated formula: C46 H32 N2
• SMILES: n1c(c2nccc(c2)CCc2ccc3ccc4cccc5ccc2c3c45)cc(cc1)CCc1ccc2ccc3cccc4ccc1c2c34
• Title of publication: Pyrene Derivatives of 2,2′-Bipyridine as Models for Asphaltenes: Synthesis, Characterization, and Supramolecular Organization†
• Authors of publication: Tan, Xiaoli; Fenniri, Hicham; Gray, Murray R.
• Journal of publication: Energy & Fuels
• Year of publication: 2008
• Journal volume: 22
• Journal issue: 2
• Pages of publication: 715
• a: 4.6343 ± 0.0011 Å
• b: 14.097 ± 0.003 Å
• c: 23.29 ± 0.005 Å
• α: 90°
• β: 95.506 ± 0.004°
• γ: 90°
• Cell volume: 1514.5 ± 0.6 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1269
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for significantly intense reflections: 0.1521
• Weighted residual factors for all reflections included in the refinement: 0.1834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No