Information card for entry 7000666

Structure parameters

• Formula: C16 H14 I2 N2 Ni S2
• Calculated formula: C16 H14 I2 N2 Ni S2
• SMILES: [Ni](I)(I)(=C1SC2=C(N1C)cccc2)=C1SC2=C(N1C)cccc2
• Title of publication: Formation and crystallographic elucidation of stable [4 + 2]-coordinate nickel(ii) N,S-heterocyclic carbene (NSHC) complexes
• Authors of publication: Ding, Nini; Zhang, Jun; Hor, T. S. Andy
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 10
• Pages of publication: 1853 - 1858
• a: 15.503 ± 0.002 Å
• b: 10.9857 ± 0.0015 Å
• c: 11.3689 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1936.3 ± 0.5 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1128
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No