Information card for entry 4027494

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-1Nitrobenzene-2Benzene
• Formula: C66 H59 N O6
• Calculated formula: C66 H59 N O6
• SMILES: Oc1cc(c(c2cc(c3ccc4c(cc(c5ccc2c3c45)c2c(cc(O)cc2C)C)c2c(cc(O)cc2C)C)c2c(cc(O)cc2C)C)c(c1)C)C.O=N(=O)c1ccccc1.c1ccccc1.c1ccccc1
• 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: 8.773 ± 0.004 Å
• b: 18.152 ± 0.008 Å
• c: 17.899 ± 0.008 Å
• α: 90°
• β: 92.966 ± 0.009°
• γ: 90°
• Cell volume: 2847 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.1985
• Weighted residual factors for all reflections included in the refinement: 0.2116
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No