Information card for entry 1514381

Structure parameters

• Formula: C30 H22 B F2 N5
• Calculated formula: C30 H22 B F2 N5
• SMILES: F[B]1(F)[n]2c(c(=Nc3ccccc3)c3c2cccc3)c2[nH]c3c(c2N1c1ccccc1)cccc3.N#CC
• 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: 11.9663 ± 0.0007 Å
• b: 12.5933 ± 0.0008 Å
• c: 19.2781 ± 0.0012 Å
• α: 76.089 ± 0.0008°
• β: 85.2516 ± 0.0009°
• γ: 62.9902 ± 0.0007°
• Cell volume: 2511.2 ± 0.3 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: 0.1209
• Residual factor for significantly intense reflections: 0.0562
• Weighted residual factors for significantly intense reflections: 0.1089
• Weighted residual factors for all reflections included in the refinement: 0.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No