Information card for entry 7220286

Structure parameters

• Common name: tetraarylpyrene
• Chemical name: tetraarylpyrene
• Formula: C45 H61 O2
• Calculated formula: C45 H61 O2
• 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: 17.096 ± 0.004 Å
• b: 11.004 ± 0.002 Å
• c: 21.653 ± 0.005 Å
• α: 90°
• β: 110.79 ± 0.004°
• γ: 90°
• Cell volume: 3808.2 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.1871
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2617
• Weighted residual factors for all reflections included in the refinement: 0.3125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No