Information card for entry 1520521

Structure parameters

• Formula: C37.5 H36.5 B Cl1.5 F2 N3 O4
• Calculated formula: C37.5 H36.5 B Cl1.5 F2 N3 O4
• SMILES: ClC(Cl)Cl.F[B]1(F)[n]2c(ccc2=C(c2n1c(cc2)/C=C/c1c(OC)cc(OC)cc1)c1ccc(N(C)C)cc1)/C=C/c1c(OC)cc(OC)cc1
• Title of publication: Near IR Emitting Red-Shifting Ratiometric Fluorophores Based on Borondipyrromethene.
• Authors of publication: Hiruta, Yuki; Koiso, Hikaru; Ozawa, Hitoshi; Sato, Hiroyasu; Hamada, Kensaku; Yabushita, Satoshi; Citterio, Daniel; Suzuki, Koji
• Journal of publication: Organic letters
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 12
• Pages of publication: 3022 - 3025
• a: 8.776 ± 0.002 Å
• b: 10.567 ± 0.003 Å
• c: 19.225 ± 0.006 Å
• α: 84.193 ± 0.008°
• β: 82.204 ± 0.007°
• γ: 69.585 ± 0.006°
• Cell volume: 1652.6 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.0875
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1257
• Weighted residual factors for all reflections included in the refinement: 0.149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No