Information card for entry 4024994

Structure parameters

• Common name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Chemical name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Formula: C84 H114 O4
• Calculated formula: C84 H114 O4
• SMILES: c1(c2ccc3c(cc(c4ccc(c(c1)c1c(cc(OC)cc1C)C)c2c34)c1c(cc(OC)cc1C)C)c1c(cc(OC)cc1C)C)c1c(cc(OC)cc1C)C.C1CCCCCCC1.C1CCCCCCC1.C1CCCCCCC1.C1CCCCCCC1
• 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: 36.839 ± 0.007 Å
• b: 10.4561 ± 0.0018 Å
• c: 21.481 ± 0.005 Å
• α: 90°
• β: 122.196 ± 0.006°
• γ: 90°
• Cell volume: 7002 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.115
• Residual factor for significantly intense reflections: 0.0787
• Weighted residual factors for significantly intense reflections: 0.2022
• Weighted residual factors for all reflections included in the refinement: 0.2265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No