Information card for entry 7152559

Structure parameters

• Formula: C34 H40 B2 F4 N4
• Calculated formula: C34 H40 B2 F4 N4
• SMILES: F[B]1(F)[n]2c(c3c(c2=Cc2n1c(c(c2CC)CC)C)C1c2c(c(n4c2C=c2[n](c(c(c2CC)CC)C)[B]4(F)F)C)C3CC1)C
• 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: 16.8468 ± 0.0003 Å
• b: 14.7846 ± 0.0002 Å
• c: 24.5438 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6113.2 ± 0.17 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0489
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for significantly intense reflections: 0.1072
• Weighted residual factors for all reflections included in the refinement: 0.1109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation wavelength: 1.54187 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No