Information card for entry 4065994

Structure parameters

• Formula: C28 H36 N6 Ni S2
• Calculated formula: C28 H36 N6 Ni S2
• SMILES: C1(N(c2ccccc2N1C(C)C)C(C)C)=[Ni](N=C=S)(=C1N(c2ccccc2N1C(C)C)C(C)C)N=C=S
• Title of publication: Synthesis ofcis- andtrans-Diisothiocyanato−Bis(NHC) Complexes of Nickel(II) and Applications in the Kumada−Corriu Reaction
• Authors of publication: Jothibasu, Ramasamy; Huang, Kuo-Wei; Huynh, Han Vinh
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 17
• Pages of publication: 3746
• a: 8.799 ± 0.003 Å
• b: 18.152 ± 0.006 Å
• c: 9.661 ± 0.003 Å
• α: 90°
• β: 91.646 ± 0.007°
• γ: 90°
• Cell volume: 1542.4 ± 0.9 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1
• Residual factor for significantly intense reflections: 0.0623
• Weighted residual factors for significantly intense reflections: 0.1353
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No