Information card for entry 4065998

Structure parameters

• Formula: C24 H28 N6 Ni S2
• Calculated formula: C24 H28 N6 Ni S2
• SMILES: C1(N(c2c(cccc2)N1C)CCC)=[Ni](N=C=S)(=C1N(c2c(cccc2)N1C)CCC)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: 17.0446 ± 0.0012 Å
• b: 14.3126 ± 0.0011 Å
• c: 10.7475 ± 0.0008 Å
• α: 90°
• β: 97.304 ± 0.002°
• γ: 90°
• Cell volume: 2600.6 ± 0.3 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0762
• Residual factor for significantly intense reflections: 0.0597
• Weighted residual factors for significantly intense reflections: 0.1302
• Weighted residual factors for all reflections included in the refinement: 0.1374
• Goodness-of-fit parameter for all reflections included in the refinement: 1.128
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No