Information card for entry 4024998

Structure parameters

• Common name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Chemical name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Formula: C62 H68 O4
• Calculated formula: C62 H68 O4
• SMILES: c1(c2ccc3c(cc(c4c3c2c(c(c1)c1c(cc(OC)cc1C)C)cc4)c1c(cc(OC)cc1C)C)c1c(cc(OC)cc1C)C)c1c(cc(OC)cc1C)C.C1CCC2CCCCC2C1
• 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: 7.3082 ± 0.0008 Å
• b: 14.4393 ± 0.0016 Å
• c: 23.831 ± 0.003 Å
• α: 90°
• β: 97.946 ± 0.002°
• γ: 90°
• Cell volume: 2490.6 ± 0.5 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: 0.111
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1873
• Weighted residual factors for all reflections included in the refinement: 0.2118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No