Information card for entry 7153612

Structure parameters

• Formula: C54 H40 B2 F4 N8
• Calculated formula: C54 H40 B2 F4 N8
• Title of publication: Yellow NIR dye: π-fused bisbenzoBODIPYs with electron-withdrawing groups.
• Authors of publication: Nakamura, Mitsunori; Kitatsuka, Manami; Takahashi, Kohtaro; Nagata, Toshi; Mori, Shigeki; Kuzuhara, Daiki; Okujima, Tetsuo; Yamada, Hiroko; Nakae, Takahiro; Uno, Hidemitsu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 1309 - 1317
• a: 12.3328 ± 0.0004 Å
• b: 26.4067 ± 0.0007 Å
• c: 19.8528 ± 0.0006 Å
• α: 90°
• β: 117.109 ± 0.0018°
• γ: 90°
• Cell volume: 5755.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0748
• Residual factor for significantly intense reflections: 0.0568
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1263
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No