Information card for entry 7152599

Structure parameters

• Formula: C21 H17 N O
• Calculated formula: C21 H17 N O
• SMILES: c1[nH]c2c(c1c1ccccc1)CCC1C2=Cc2ccccc2O1
• Title of publication: A NIR BODIPY dye bearing 3,4,4a-trihydroxanthene moieties.
• Authors of publication: Jiang, Xin-Dong; Gao, Ruina; Yue, Yi; Sun, Guo-Tao; Zhao, Weili
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 34
• Pages of publication: 6861 - 6865
• a: 7.6581 ± 0.0001 Å
• b: 8.0433 ± 0.0002 Å
• c: 50.1404 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3088.47 ± 0.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1188
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.2036
• Weighted residual factors for all reflections included in the refinement: 0.216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No