Information card for entry 7035606

Structure parameters

• Common name: Mes2tBu2S2Ni2(PMe3)2
• Formula: C55 H78 Ni2 P2 S2
• Calculated formula: C55 H78 Ni2 P2 S2
• SMILES: [Ni]1234([Ni]567(Sc8c(cc(cc8c8c(cc(cc8C)C)C)C(C)(C)C)C85[CH]6=[CH]7C2([CH]3=[CH]48)c2c(S1)c(cc(c2)C(C)(C)C)c1c(cc(cc1C)C)C)[P](C)(C)C)[P](C)(C)C.C(C)CCC
• Title of publication: Binuclear complexes of Ni(i) from 4-terphenyldithiophenol.
• Authors of publication: Koch, Felix; Schubert, Hartmut; Sirsch, Peter; Berkefeld, Andreas
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 29
• Pages of publication: 13315 - 13324
• a: 15.8803 ± 0.0008 Å
• b: 20.116 ± 0.001 Å
• c: 17.6539 ± 0.0009 Å
• α: 90°
• β: 107.723 ± 0.003°
• γ: 90°
• Cell volume: 5371.9 ± 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: 0.0738
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.1303
• Weighted residual factors for all reflections included in the refinement: 0.1389
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No