Information card for entry 4302521

Structure parameters

• Common name: [Ni(pdtc)Br](Bu4N)
• Formula: C23 H39 Br N2 Ni O2 S2
• Calculated formula: C23 H39 Br N2 Ni O2 S2
• SMILES: C1(=O)c2[n]3[Ni](S1)(Br)SC(=O)c3ccc2.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Cleavage of Ni-(μ2-S)-Ni Bridges in Dinuclear Nickel(II) Dithiolate Pincer Complexes and Related Reactions
• Authors of publication: Deguang Huang; Liang Deng; Jibin Sun; R. H. Holm
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 6159 - 6166
• a: 13.552 ± 0.001 Å
• b: 22.8926 ± 0.0017 Å
• c: 9.2961 ± 0.0007 Å
• α: 90°
• β: 111.464 ± 0.001°
• γ: 90°
• Cell volume: 2684 ± 0.3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0335
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.079
• Weighted residual factors for all reflections included in the refinement: 0.0814
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No