Information card for entry 7152560

Structure parameters

• Formula: C160 H180 B8 Cl4 F16 N16
• Calculated formula: C160.005 H180.004 B8 Cl4.0008 F16 N16
• 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: 24.4208 ± 0.0004 Å
• b: 11.8609 ± 0.0002 Å
• c: 29.0741 ± 0.0005 Å
• α: 90°
• β: 118 ± 0.001°
• γ: 90°
• Cell volume: 7435.6 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0552
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1236
• Weighted residual factors for all reflections included in the refinement: 0.1326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No