Information card for entry 4024995

Structure parameters

• Common name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Chemical name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Formula: C62 H70 O4
• Calculated formula: C62 H70 O4
• SMILES: O(c1cc(C)c(c2cc(c3c4c5c(c(cc(c5cc3)c3c(cc(OC)cc3C)C)c3c(cc(OC)cc3C)C)ccc24)c2c(cc(OC)cc2C)C)c(c1)C)C.C1CCCCCCCCC1
• 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: 7.3439 ± 0.0007 Å
• b: 14.2407 ± 0.0013 Å
• c: 24.072 ± 0.002 Å
• α: 90°
• β: 98.076 ± 0.002°
• γ: 90°
• Cell volume: 2492.5 ± 0.4 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0647
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1227
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No