Information card for entry 7152564

Structure parameters

• Formula: C52 H50 B2 Cl2 F4 N4
• Calculated formula: C52 H50 B2 Cl2 F4 N4
• SMILES: c12c(C)[n]3[B](F)(F)n4c(c(c(c4C=c3c1cc1c(c3=Cc4c(c(c(n4[B](F)(F)[n]3c1C)C)CC)CC)c2)CC)CC)C.c1(cccc2ccccc12)Cl.c1(cccc2ccccc12)Cl
• 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: 7.944 ± 0.003 Å
• b: 10.964 ± 0.004 Å
• c: 13.432 ± 0.004 Å
• α: 98.902 ± 0.013°
• β: 93.514 ± 0.013°
• γ: 104.888 ± 0.014°
• Cell volume: 1110.7 ± 0.7 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: 0.1916
• Residual factor for significantly intense reflections: 0.1653
• Weighted residual factors for significantly intense reflections: 0.3905
• Weighted residual factors for all reflections included in the refinement: 0.3974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.233
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No