Information card for entry 1520520

Structure parameters

• Formula: C39 H40 B F2 N3 O4
• Calculated formula: C39 H40 B F2 N3 O4
• SMILES: F[B]1(F)[n]2c(cc(c2=C(c2n1c(cc2C)/C=C/c1c(OC)cc(OC)cc1)c1ccc(N(C)C)cc1)C)/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: 8.745 ± 0.003 Å
• b: 10.225 ± 0.003 Å
• c: 20.19 ± 0.008 Å
• α: 89.48 ± 0.02°
• β: 86.38 ± 0.02°
• γ: 65.669 ± 0.014°
• Cell volume: 1641.4 ± 1 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.1093
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No