Information card for entry 4075465

Structure parameters

• Formula: C38 H48 N2 Ni S
• Calculated formula: C38 H48 N2 Ni S
• SMILES: [Ni]1234(Sc5ccccc5)(=C5N(CCN5c5c(cccc5C(C)C)C(C)C)c5c(cccc5C(C)C)C(C)C)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Homogeneous Nickel Catalysts for the Selective Transfer of a Single Arylthio Group in the Catalytic Hydrothiolation of Alkynes
• Authors of publication: Malyshev, Denis A.; Scott, Natalie M.; Marion, Nicolas; Stevens, Edwin D.; Ananikov, Valentine P.; Beletskaya, Irina P.; Nolan, Steven P.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 19
• Pages of publication: 4462
• a: 20.218 ± 0.003 Å
• b: 14.776 ± 0.002 Å
• c: 11.5831 ± 0.0018 Å
• α: 90°
• β: 102.328 ± 0.003°
• γ: 90°
• Cell volume: 3380.6 ± 0.9 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0884
• Residual factor for significantly intense reflections: 0.0744
• Weighted residual factors for significantly intense reflections: 0.1913
• Weighted residual factors for all reflections included in the refinement: 0.1964
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No