Information card for entry 4031914

Structure parameters

• Formula: C37 H23 B F2 N2
• Calculated formula: C37 H23 B F2 N2
• SMILES: F[B]1(F)[n]2c(=Cc3n1c(c1c3cc3c(c1)cccc3)c1ccccc1)c1c(c2c2ccccc2)cc2c(c1)cccc2
• Title of publication: 2,3-Naphtho-Fused BODIPYs as Near-Infrared Absorbing Dyes.
• Authors of publication: Yamazawa, Sho; Nakashima, Mika; Suda, Yukie; Nishiyabu, Ryuhei; Kubo, Yuji
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 3
• Pages of publication: 1310 - 1315
• a: 12.119 ± 0.004 Å
• b: 7.848 ± 0.002 Å
• c: 27.185 ± 0.008 Å
• α: 90°
• β: 90.261 ± 0.009°
• γ: 90°
• Cell volume: 2585.5 ± 1.3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• 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: 0.0504
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1007
• Weighted residual factors for all reflections included in the refinement: 0.107
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No