Information card for entry 4025011

Structure parameters

• Common name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Chemical name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Formula: C72 H66 O4
• Calculated formula: C72 H66 O4
• SMILES: c12ccc3c(cc(c4c3c2c(c(cc1c1c(cc(OC)cc1C)C)c1c(cc(OC)cc1C)C)cc4)c1c(cc(OC)cc1C)C)c1c(cc(OC)cc1C)C.c1cc2ccccc2cc1.c12ccccc1cccc2
• 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: 14.227 ± 0.002 Å
• b: 14.854 ± 0.003 Å
• c: 14.478 ± 0.003 Å
• α: 90°
• β: 117.304 ± 0.003°
• γ: 90°
• Cell volume: 2718.8 ± 0.8 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: 0.1138
• Residual factor for significantly intense reflections: 0.0896
• Weighted residual factors for significantly intense reflections: 0.2413
• Weighted residual factors for all reflections included in the refinement: 0.2678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No