Information card for entry 1514384

Structure parameters

• Formula: C40 H43 B F2 N4
• Calculated formula: C40 H43 B F2 N4
• SMILES: F[B]1(F)[n]2c(c(=Nc3c(cccc3C(C)C)C(C)C)c3c2cccc3)c2[nH]c3c(c2N1c1c(cccc1C(C)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: 10.7533 ± 0.0007 Å
• b: 13.3999 ± 0.0008 Å
• c: 24.5025 ± 0.0015 Å
• α: 91.7881 ± 0.0008°
• β: 95.0164 ± 0.0008°
• γ: 100.258 ± 0.0008°
• Cell volume: 3457 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0957
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1359
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No