Information card for entry 4342642

Structure parameters

• Formula: C54 H72 Cl2 N4 Ni2 S2
• Calculated formula: C54 H72 Cl2 N4 Ni2 S2
• SMILES: [Ni]1(Cl)([S]2[Ni](Cl)([S]12)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C
• Title of publication: Synthesis and Reactivity of NHC-Supported Ni2(μ(2)-η(2),η(2)-S2)-Bridging Disulfide and Ni2(μ-S)2-Bridging Sulfide Complexes.
• Authors of publication: Olechnowicz, Frank; Hillhouse, Gregory L.; Jordan, Richard F.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 6
• Pages of publication: 2705 - 2712
• a: 22.365 ± 0.008 Å
• b: 16.166 ± 0.006 Å
• c: 15.755 ± 0.006 Å
• α: 90°
• β: 110.24 ± 0.007°
• γ: 90°
• Cell volume: 5345 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.1866
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.2264
• Weighted residual factors for all reflections included in the refinement: 0.2601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No