Information card for entry 4025000

Structure parameters

• Common name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Chemical name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Formula: C64 H62 O4
• Calculated formula: C64 H62 O4
• SMILES: c12c3c(c4c(cc(OC)cc4C)C)cc(c2ccc2c1c(c(cc2c1c(cc(OC)cc1C)C)c1c(cc(OC)cc1C)C)cc3)c1c(cc(OC)cc1C)C.c1ccccc1.c1ccccc1
• Title of publication: Abundant Lattice Inclusion Phenomenon with Sterically Hindered and Inherently Shape-Selective Tetraarylpyrenes
• Authors of publication: Jarugu Narasimha Moorthy; Palani Natarajan; Paloth Venugopalan
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2009
• Journal volume: 74
• Pages of publication: 8566 - 8577
• a: 11.413 ± 0.004 Å
• b: 15.265 ± 0.005 Å
• c: 14.72 ± 0.005 Å
• α: 90°
• β: 92.546 ± 0.006°
• γ: 90°
• Cell volume: 2561.9 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0932
• Residual factor for significantly intense reflections: 0.0575
• Weighted residual factors for significantly intense reflections: 0.1415
• Weighted residual factors for all reflections included in the refinement: 0.1567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No