Information card for entry 7118803

Structure parameters

• Chemical name: 6-methoxy-9-phenyl-3H-xanthen-3-one, HBr complex
• Formula: C19 H13 Br O3
• Calculated formula: C19 H13 Br O3
• SMILES: c12[o+]c3cc(ccc3c(c2ccc(c1)O)c1ccccc1)O.[Br-]
• 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: 6.4553 ± 0.0014 Å
• b: 15.35 ± 0.003 Å
• c: 15.588 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1544.6 ± 0.5 ų
• Cell temperature: 90 K
• Ambient diffraction temperature: 90 K
• Number of distinct elements: 4
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.0791
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No