Information card for entry 7220287

Structure parameters

• Common name: tetraarylpyrene
• Chemical name: tetraarylpyrene
• Formula: C48 H42 O4
• Calculated formula: C48 H42 O4
• SMILES: COCc1ccc(c2cc(c3ccc(COC)cc3)c3c4c2ccc2c4c(c(c4ccc(COC)cc4)cc2c2ccc(COC)cc2)cc3)cc1
• Title of publication: Isomorphous three-component crystals (pseudopolymorphs of binary cocrystals) based on lattice inclusion of guests with a sterically-rigidified tetraarylpyrene host
• Authors of publication: Moorthy, Jarugu Narasimha; Natarajan, Palani; Krishna, Manchugondanahalli S.; Nagarajaiah, Honnappa; Venugopalan, Paloth
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 28
• Pages of publication: 5307
• a: 8.126 ± 0.002 Å
• b: 8.979 ± 0.003 Å
• c: 14.064 ± 0.004 Å
• α: 71.815 ± 0.007°
• β: 75.414 ± 0.007°
• γ: 66.78 ± 0.007°
• Cell volume: 886.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0664
• Residual factor for significantly intense reflections: 0.0486
• Weighted residual factors for significantly intense reflections: 0.1252
• Weighted residual factors for all reflections included in the refinement: 0.1339
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No