Information card for entry 1557342

Structure parameters

• Formula: C22 H14 O
• Calculated formula: C22 H14 O
• SMILES: O=C1c2cc3ccccc3cc2Cc2cc3ccccc3cc12
• Title of publication: Single-photon upconversion in 6-pentaceneone crystal from bulk to ultrathin flakes.
• Authors of publication: Huang, Yue-E; Wang, Xing-Zhi; Hu, Peng; Qi, Xing-Hui; Huang, Xiao-Ying; Kloc, Christian; Wu, Xiaohui; Du, Ke-Zhao
• Journal of publication: Nanoscale
• Year of publication: 2020
• Journal volume: 12
• Journal issue: 11
• Pages of publication: 6227 - 6232
• a: 6.5602 ± 0.0004 Å
• b: 14.7939 ± 0.0009 Å
• c: 14.8216 ± 0.0009 Å
• α: 90°
• β: 91.727 ± 0.005°
• γ: 90°
• Cell volume: 1437.8 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1125
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No