Information card for entry 7252091

Structure parameters

• Formula: C55 H71 B2 F4 N5 O4
• Calculated formula: C55 H71 B2 F4 N5 O4
• Title of publication: 1,3,2-Dioxaborine-based mero-polyanionic dyes: high-extinction NIR-absorbing polymethines.
• Authors of publication: Polishchuk, Vladyslav; Shishkina, Svitlana; Shandura, Mykola
• Journal of publication: RSC advances
• Year of publication: 2026
• Journal volume: 16
• Journal issue: 31
• Pages of publication: 28634 - 28642
• a: 12.4841 ± 0.0004 Å
• b: 19.6198 ± 0.0005 Å
• c: 23.1211 ± 0.0007 Å
• α: 90°
• β: 98.004 ± 0.002°
• γ: 90°
• Cell volume: 5608 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0903
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1361
• Weighted residual factors for all reflections included in the refinement: 0.1619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No