Information card for entry 7120246

Structure parameters

• Formula: C52 H54 B2 F4 N6
• Calculated formula: C52 H54 B2 F4 N6
• SMILES: F[B]1(F)[n]2c(C)c(c(c2=C(c2c(cc(cc2C)C)C)c2n1c(cc2C)C)C)/C=N/c1ccc(/N=C/c2c(c3n(c2C)[B](F)(F)[n]2c(c(cc2C)C)=C3c2c(C)cc(cc2C)C)C)cc1
• 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: 16.986 ± 0.007 Å
• b: 12.115 ± 0.005 Å
• c: 21.755 ± 0.01 Å
• α: 90°
• β: 92.081 ± 0.007°
• γ: 90°
• Cell volume: 4474 ± 3 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 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 significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.2929
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No