Information card for entry 7716030

Structure parameters

• Formula: C54 H74 Au Cl F6 N3 O2 P2 S3
• Calculated formula: C54 H74 Au Cl F6 N3 O2 P2 S3
• Title of publication: Coordination of azol(in)ium dithiocarboxylate ligands to Au(III): unexpected formation of a novel family of cyclometallated Au(III) complexes, DFT calculations and catalytic studies.
• Authors of publication: Pérez-Ramos, Paula; Mateo, María A; Elorriaga, David; García-Vivó, Daniel; Soengas, Raquel G.; Rodríguez-Solla, Humberto
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 22
• Pages of publication: 9433 - 9440
• a: 16.1777 ± 0.0002 Å
• b: 31.2292 ± 0.0003 Å
• c: 11.9943 ± 0.0001 Å
• α: 90°
• β: 97.675 ± 0.001°
• γ: 90°
• Cell volume: 6005.43 ± 0.11 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 9
• 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: 0.0539
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.1305
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No