Information card for entry 7062746

Structure parameters

• Formula: C55.5 H52 Cl F3 N4 O4 Pd S
• Calculated formula: C55.499 H52 Cl F2.997 N4 O3.997 Pd S0.999
• Title of publication: Mono(arylhydrazino)acenaphthenones as a platform for the design of NIR chromophores based on Pd(ii)-BIAN complexes
• Authors of publication: Bakaev, I. V.; Romashev, N. F.; Komlyagina, V. I.; Samsonenko, D. G.; Gushchin, A. L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2023
• Journal volume: 47
• Journal issue: 40
• Pages of publication: 18825 - 18834
• a: 16.8571 ± 0.0004 Å
• b: 13.4598 ± 0.0003 Å
• c: 23.7954 ± 0.0005 Å
• α: 90°
• β: 104.394 ± 0.001°
• γ: 90°
• Cell volume: 5229.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0954
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for significantly intense reflections: 0.21
• Weighted residual factors for all reflections included in the refinement: 0.2302
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No