Information card for entry 7120244

Structure parameters

• Formula: C48 H54 B2 F4 N6
• Calculated formula: C48 H54 B2 F4 N6
• SMILES: [B]1(F)(F)[n]2c(cc(C)c2=C(c2c(cc(cc2C)C)C)c2c(c(c(C)n12)/C=N/CC/N=C/c1c(C)c2C(c3c(cc(cc3C)C)C)=c3[n]([B](F)(F)n2c1C)c(cc3C)C)C)C
• Title of publication: β-IminoBODIPY oligomers: Facilely accessible π-conjugated luminescent BODIPY arrays
• Authors of publication: Tsuchiya, Mizuho; Sakamoto, Ryota; Shimada, Masaki; Yamanoi, Yoshinori; Hattori, Yohei; Sugimoto, Kunihisa; Nishibori, Eiji; Nishihara, Hiroshi
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 8.455 ± 0.003 Å
• b: 11.938 ± 0.005 Å
• c: 20.565 ± 0.008 Å
• α: 90°
• β: 92.164 ± 0.005°
• γ: 90°
• Cell volume: 2074.3 ± 1.4 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• 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: 0.0675
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No