Information card for entry 1570749

Structure parameters

• Formula: C243 H359 B2 Cl21 Cu58 F8 P8 S24
• Calculated formula: C243 H359 B2 Cl21 Cu58 F8 P8 S24
• Title of publication: A thiolated copper-hydride nanocluster with chloride bridging as a catalyst for carbonylative C-N coupling of aryl amines under mild conditions: a combined experimental and theoretical study.
• Authors of publication: Das, Anish Kumar; Biswas, Sourav; Pal, Amit; Manna, Surya Sekhar; Sardar, Avirup; Mondal, Pradip Kumar; Sahoo, Basudev; Pathak, Biswarup; Mandal, Sukhendu
• Journal of publication: Nanoscale
• Year of publication: 2024
• Journal volume: 16
• Journal issue: 7
• Pages of publication: 3583 - 3590
• a: 24.596 ± 0.005 Å
• b: 28.305 ± 0.006 Å
• c: 29.247 ± 0.006 Å
• α: 64.888 ± 0.008°
• β: 81.085 ± 0.009°
• γ: 81.878 ± 0.009°
• Cell volume: 18149 ± 7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.3605
• Residual factor for significantly intense reflections: 0.1233
• Weighted residual factors for significantly intense reflections: 0.2983
• Weighted residual factors for all reflections included in the refinement: 0.4415
• Goodness-of-fit parameter for all reflections included in the refinement: 0.912
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No