Information card for entry 7716830

Structure parameters

• Formula: C70 H70 Ni5 S10
• Calculated formula: C70 H70 Ni5 S10
• Title of publication: Selective synthesis of the missing tiara-like Ni₁₀, Ni₅ and Ni₆ thiolates by the C-S bond cleavage of bis(thioether) molecules with a DFT study.
• Authors of publication: Debnath, Suparno; Giri, Sandip; Mani, Ganesan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 35
• Pages of publication: 14875 - 14886
• a: 17.0792 ± 0.0006 Å
• b: 12.2511 ± 0.0005 Å
• c: 33.0819 ± 0.0012 Å
• α: 90°
• β: 93.349 ± 0.001°
• γ: 90°
• Cell volume: 6910.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• 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: 0.0391
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No