Information card for entry 4027495

Structure parameters

• Common name: 1,3,6,8-Tetrakis(4-hydroxy-2,6-dimethylphenyl)pyrene
• Chemical name: 1,3,6,8-Tetrakis(4-hydroxy-2,6-dimethylphenyl)pyrene -4ortho-dichlorobenzene-2pyridine
• Formula: C82 H68 Cl8 N2 O4
• Calculated formula: C41 H34 Cl4 N O2
• Title of publication: Crystal Engineering: Lattice Inclusion Based on O-H...O Hydrogen-Bonded Self-Assembly and Guest-Induced Structural Mimicry
• Authors of publication: Alankriti Bajpai; Palani Natarajan; Paloth Venugopalan; Jarugu Narasimha Moorthy
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 7858 - 7865
• a: 12.268 ± 0.002 Å
• b: 12.809 ± 0.002 Å
• c: 13.237 ± 0.002 Å
• α: 62.041 ± 0.003°
• β: 74.343 ± 0.003°
• γ: 86.046 ± 0.003°
• Cell volume: 1765.1 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1831
• Weighted residual factors for all reflections included in the refinement: 0.2008
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No