Information card for entry 1514385

Structure parameters

• Formula: C36 H35 B F2 N4
• Calculated formula: C36 H35 B F2 N4
• SMILES: F[B]1(F)[n]2c(c(=Nc3c(cccc3)C(C)(C)C)c3c2cccc3)c2[nH]c3c(c2N1c1c(cccc1)C(C)(C)C)cccc3
• 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: 15.7903 ± 0.0006 Å
• b: 11.9086 ± 0.0005 Å
• c: 15.8933 ± 0.0007 Å
• α: 90°
• β: 94.469 ± 0.0005°
• γ: 90°
• Cell volume: 2979.5 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0637
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0938
• Weighted residual factors for all reflections included in the refinement: 0.1059
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No