Information card for entry 7001888

Structure parameters

• Formula: C39 H33 Ni P S5
• Calculated formula: C39 H37 Ni P S5
• SMILES: [Ni]1(SC2SC(=S)SC=2[S]1c1c(cc(cc1C)C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)c1c(cc(cc1C)C)C
• Title of publication: S,C- and S,S-coupling via dithiolate transfer reactions from tin to nickel complexes
• Authors of publication: Cerrada, Elena; Moreno, Ana; Laguna, Mariano
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 34
• Pages of publication: 6825 - 6835
• a: 10.329 ± 0.003 Å
• b: 18.632 ± 0.004 Å
• c: 18.775 ± 0.005 Å
• α: 90°
• β: 93.72 ± 0.03°
• γ: 90°
• Cell volume: 3605.6 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0699
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1082
• Weighted residual factors for all reflections included in the refinement: 0.121
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No