Information card for entry 1514386

Structure parameters

• Formula: C28.5 H18 B Cl3 F2 N4
• Calculated formula: C28.5 H18 B Cl3 F2 N4
• SMILES: Clc1ccc(N=C2C3=[N](c4c2cccc4)[B](F)(F)N(c2c3[nH]c3c2cccc3)c2ccc(Cl)cc2)cc1.ClCCl
• Title of publication: Redox-active, near-infrared dyes based on ‘Nindigo’ (indigo-N,N′-diarylimine) boron chelate complexes
• Authors of publication: Nawn, Graeme; Oakley, Simon R.; Majewski, Marek B.; McDonald, Robert; Patrick, Brian O.; Hicks, Robin G.
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 2
• Pages of publication: 612
• a: 14.0731 ± 0.0002 Å
• b: 11.5359 ± 0.0002 Å
• c: 31.2056 ± 0.0004 Å
• α: 90°
• β: 93.7226 ± 0.0005°
• γ: 90°
• Cell volume: 5055.41 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0355
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1009
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No