Information card for entry 4507065

Structure parameters

• Common name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene-Toluene1
• Chemical name: tetra(2,6-dimethyl-4-methoxyphenyl)pyrene
• Formula: C66 H66 O4
• Calculated formula: C66 H66 O4
• SMILES: 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.c1ccccc1C.c1ccccc1C
• Title of publication: Pseudopolymorphism of a Highly Adaptable Tetraarylpyrene Host that Exhibits Abundant Solid-State Guest Inclusion
• Authors of publication: Natarajan, Palani; Bajpai, Alankriti; Venugopalan, Paloth; Moorthy, Jarugu Narasimha
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 12
• Pages of publication: 6134
• a: 14.787 ± 0.003 Å
• b: 15.341 ± 0.003 Å
• c: 22.729 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5156 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.1138
• Residual factor for significantly intense reflections: 0.0646
• Weighted residual factors for significantly intense reflections: 0.1265
• Weighted residual factors for all reflections included in the refinement: 0.144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No