Information card for entry 7062745

Structure parameters

• Formula: C54.5 H52 Cl F3 N4 O5 Pd S
• Calculated formula: C54.5 H52 Cl F3 N4 O5 Pd S
• 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: 11.3743 ± 0.0003 Å
• b: 15.8304 ± 0.0004 Å
• c: 16.1456 ± 0.0003 Å
• α: 66.407 ± 0.002°
• β: 81.7972 ± 0.0018°
• γ: 76.684 ± 0.002°
• Cell volume: 2588.38 ± 0.11 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: 0.0492
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1121
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No