Information card for entry 7152567

Structure parameters

• Formula: C123 H122 B4 Cl2 F8 N8 O
• Calculated formula: C123 H122 B4 Cl2 F8 N8 O
• Title of publication: π-Fused bis-BODIPY as a candidate for NIR dyes.
• Authors of publication: Nakamura, Mitsunori; Tahara, Hiroyuki; Takahashi, Kohtaro; Nagata, Toshi; Uoyama, Hiroki; Kuzuhara, Daiki; Mori, Shigeki; Okujima, Tetsuo; Yamada, Hiroko; Uno, Hidemitsu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 34
• Pages of publication: 6840 - 6849
• a: 12.9946 ± 0.0003 Å
• b: 13.0045 ± 0.0003 Å
• c: 17.9199 ± 0.0004 Å
• α: 74.7391 ± 0.0008°
• β: 88.1657 ± 0.0009°
• γ: 62.091 ± 0.001°
• Cell volume: 2566.87 ± 0.11 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0595
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1527
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No