Information card for entry 7105538

Structure parameters

• Common name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Chemical name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Formula: C62 H63 Cl3 O4
• Calculated formula: C62 H63 Cl3 O4
• SMILES: ClC(Cl)Cl.O(c1cc(c(c2cc(c3ccc4c(cc(c5ccc2c3c45)c2c(cc(OC)cc2C)C)c2c(cc(OC)cc2C)C)c2c(cc(OC)cc2C)C)c(c1)C)C)C.c1(cc(cc(c1)C)C)C
• 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: 13.594 ± 0.004 Å
• b: 15.769 ± 0.004 Å
• c: 24.726 ± 0.007 Å
• α: 90°
• β: 99.662 ± 0.005°
• γ: 90°
• Cell volume: 5225 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0987
• Residual factor for significantly intense reflections: 0.0598
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1515
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No