Information card for entry 4335110

Structure parameters

• Formula: C32 H30 Br2 N4 Ni2 S2
• Calculated formula: C32 H30 Br2 N4 Ni2 S2
• SMILES: [Ni]12([S](CCN3C=1N(c1ccccc31)Cc1ccccc1)[Ni]1(Br)[S]2CCN2C=1N(c1ccccc12)Cc1ccccc1)Br
• Title of publication: A Comparative Study on Dinuclear and Multinuclear Ni(II), Pd(II), and Pt(II) Complexes of a Thiolato-Functionalized, Benzannulated N-Heterocyclic Carbene Ligand
• Authors of publication: Dan Yuan; Han Vinh Huynh
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6627 - 6634
• a: 9.7788 ± 0.0004 Å
• b: 15.2048 ± 0.0006 Å
• c: 21.1848 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3149.9 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0508
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No