Information card for entry 7230907

Structure parameters

• Common name: monobenzoylpyrene
• Chemical name: phenyl(pyren-1-yl)methanone
• Formula: C23 H14 O
• Calculated formula: C23 H14 O
• Title of publication: Extending the scope of the carbonyl facilitated triplet excited state towards visible light excitation.
• Authors of publication: Rajagopal, Shinaj K.; K, Nagaraj; Deb, Somadrita; Bhat, Vinayak; Sasikumar, Devika; Sebastian, Ebin; Hariharan, Mahesh
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2018
• Journal volume: 20
• Journal issue: 28
• Pages of publication: 19120 - 19128
• a: 8.0024 ± 0.0002 Å
• b: 9.6519 ± 0.0003 Å
• c: 10.0837 ± 0.0003 Å
• α: 102.814 ± 0.001°
• β: 96.576 ± 0.001°
• γ: 91.473 ± 0.001°
• Cell volume: 753.4 ± 0.04 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0511
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1458
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No