Information card for entry 7000667

Structure parameters

• Formula: C18 H18 I2 N2 Ni S2
• Calculated formula: C18 H18 I2 N2 Ni S2
• SMILES: C1(N(c2ccccc2S1)CC)=[Ni](I)(=C1N(c2ccccc2S1)CC)I
• 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: 9.0231 ± 0.0005 Å
• b: 10.4549 ± 0.0005 Å
• c: 11.1487 ± 0.0006 Å
• α: 90°
• β: 93.817 ± 0.001°
• γ: 90°
• Cell volume: 1049.39 ± 0.1 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• 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: 0.0232
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0536
• Weighted residual factors for all reflections included in the refinement: 0.0543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No