Information card for entry 7153611

Structure parameters

• Formula: C60 H52 B2 Cl2 F4 N8
• Calculated formula: C60 H52 B2 Cl2 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: 10.04744 ± 0.00018 Å
• b: 17.2665 ± 0.0004 Å
• c: 18.6317 ± 0.0004 Å
• α: 112.428 ± 0.001°
• β: 92.3032 ± 0.0012°
• γ: 104.987 ± 0.0009°
• Cell volume: 2851.07 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1195
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1745
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No