Information card for entry 7062744

Structure parameters

• Formula: C54 H51 Cl2 F3 N4 O5 Pd S
• Calculated formula: C54 H51 Cl2 F3 N4 O5 Pd S
• SMILES: [Pd]12([N](=Nc3c(O2)c2c4c3cccc4ccc2)c2ccccc2)[N](=C2C(=[N]1c1c(cc(cc1C)C)C)c1c3c2cccc3ccc1)c1c(cc(cc1C)C)C.O=S(=O)([O-])C(F)(F)F.O(CC)CC.C(Cl)Cl
• 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: 11.6474 ± 0.0004 Å
• b: 15.4728 ± 0.0009 Å
• c: 15.7629 ± 0.0008 Å
• α: 65.908 ± 0.005°
• β: 77.154 ± 0.004°
• γ: 82.585 ± 0.004°
• Cell volume: 2526.1 ± 0.2 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0517
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1061
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No