Information card for entry 4035127

Structure parameters

• Formula: C30 H30 B2 F0.25 N4 O4 S0.25 Si
• Calculated formula: C30 H28 B2 F4 N4 S
• SMILES: S(C1=c2[n](c(cc2)C)[B](F)(F)n2c(c(cc12)c1cn2c(C(=c3[n](ccc3)[B]2(F)F)c2c(C)cc(cc2C)C)c1)C)C
• Title of publication: Fully Functionalizable β,β'-BODIPY Dimer: Synthesis, Structure, and Photophysical Signatures.
• Authors of publication: Arroyo-Córdoba, Ismael J; Sola-Llano, Rebeca; Epelde-Elezcano, Nerea; Arbeloa, Iñigo López; Martínez-Martínez, Virginia; Peña-Cabrera, Eduardo
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2018
• Journal volume: 83
• Journal issue: 17
• Pages of publication: 10186 - 10196
• a: 6.84078 ± 0.00007 Å
• b: 17.53746 ± 0.00016 Å
• c: 23.1555 ± 0.0003 Å
• α: 90°
• β: 93.7583 ± 0.001°
• γ: 90°
• Cell volume: 2771.99 ± 0.05 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for significantly intense reflections: 0.1006
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No