Information card for entry 4342645

Structure parameters

• Formula: C54 H72 N4 Ni2 S2
• Calculated formula: C54 H72 N4 Ni2 S2
• SMILES: [Ni]12([Ni](S1)(S2)=C1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)=C1N(C=CN1c1c(C(C)C)cccc1C(C)C)c1c(C(C)C)cccc1C(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: 18.0741 ± 0.001 Å
• b: 15.2541 ± 0.0009 Å
• c: 18.7632 ± 0.0012 Å
• α: 90°
• β: 94.017 ± 0.002°
• γ: 90°
• Cell volume: 5160.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0456
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No