Information card for entry 7118802

Structure parameters

• Chemical name: 6-methoxy-9-phenyl-3H-xanthen-3-one
• Formula: C20 H14 O3
• Calculated formula: C20 H14 O3
• SMILES: c12OC3C(=C(c2ccc(c1)OC)c1ccccc1)C=CC(=O)C=3
• Title of publication: A laterally π-expanded fluorone dye as an efficient near infrared fluorophore.
• Authors of publication: Sezukuri, Kyohei; Suzuki, Mitsuharu; Hayashi, Hironobu; Kuzuhara, Daiki; Aratani, Naoki; Yamada, Hiroko
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 27
• Pages of publication: 4872 - 4875
• a: 10.307 ± 0.002 Å
• b: 6.9664 ± 0.0013 Å
• c: 20.194 ± 0.004 Å
• α: 90°
• β: 92.558 ± 0.003°
• γ: 90°
• Cell volume: 1448.5 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 3
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1064
• Weighted residual factors for all reflections included in the refinement: 0.1292
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No