Information card for entry 7118804

Structure parameters

• Chemical name: 13-(2,6-difluorophenyl)-9-methoxy-3H-dibenzo[b,i]xanthen-3-one
• Formula: C29 H18 Cl2 F2 O3
• Calculated formula: C29 H18 Cl2 F2 O3
• 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: 22.6443 ± 0.0006 Å
• b: 6.8474 ± 0.0002 Å
• c: 30.763 ± 0.0008 Å
• α: 90°
• β: 100.073 ± 0.007°
• γ: 90°
• Cell volume: 4696.4 ± 0.2 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0894
• Residual factor for significantly intense reflections: 0.0628
• Weighted residual factors for significantly intense reflections: 0.1588
• Weighted residual factors for all reflections included in the refinement: 0.1747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No