Information card for entry 7105535

Structure parameters

• Common name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Chemical name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Formula: C74 H66 O4
• Calculated formula: C74 H66 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.c1c2ccc3cccc4c3c2c(cc1)cc4.c1ccccc1
• Title of publication: Engineering of ternary co-crystals based on differential binding of guest molecules by a tetraarylpyrene inclusion host
• Authors of publication: Moorthy, Jarugu Narasimha; Natarajan, Palani; Venugopalan, P.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 20
• Pages of publication: 3574
• a: 14.6772 ± 0.0015 Å
• b: 14.854 ± 0.0015 Å
• c: 14.2577 ± 0.0014 Å
• α: 90°
• β: 118.632 ± 0.002°
• γ: 90°
• Cell volume: 2728.3 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0888
• Residual factor for significantly intense reflections: 0.055
• Weighted residual factors for significantly intense reflections: 0.1219
• Weighted residual factors for all reflections included in the refinement: 0.1355
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No