Information card for entry 7063798

Structure parameters

• Formula: C37 H44 B21 Cl2 F2 N3 S2
• Calculated formula: C37 H44 B21 Cl2 F2 N3 S2
• Title of publication: Novel aza-BODIPY-carborane conjugates: synthesis and characterization
• Authors of publication: Zaitsev, Andrei V.; Smol’yakov, Alexander F.; Kononova, Elena G.; Ol'shevskaya, Valentina A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 21
• Pages of publication: 9035 - 9042
• a: 20.233 ± 0.0006 Å
• b: 10.6778 ± 0.0003 Å
• c: 22.994 ± 0.0007 Å
• α: 90°
• β: 94.519 ± 0.001°
• γ: 90°
• Cell volume: 4952.3 ± 0.3 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 7
• 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: 0.0765
• Residual factor for significantly intense reflections: 0.0635
• Weighted residual factors for significantly intense reflections: 0.181
• Weighted residual factors for all reflections included in the refinement: 0.1892
• 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