Information card for entry 7005369

Structure parameters

• Formula: C16 H20 Ni O4 P2 S4
• Calculated formula: C16 H20 Ni O4 P2 S4
• SMILES: c1(ccc(cc1)OC)P1(OC)=[S][Ni]2([S]=P(c3ccc(cc3)OC)(OC)S2)S1
• Title of publication: Investigation into the reactivity of the coordinatively unsaturated phosphonodithioato [Ni(MeOpdt)2] towards 2,4,6-tris(2-pyridyl)-1,3,5-triazine: goals and achievements.
• Authors of publication: Aragoni, M. Carla; Arca, Massimiliano; Devillanova, Francesco A.; Hursthouse, Michael B.; Huth, Susanne L.; Isaia, Francesco; Lippolis, Vito; Mancini, Annalisa; Soddu, Serena; Verani, Gaetano
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2007
• Journal issue: 21
• Pages of publication: 2127 - 2134
• a: 13.8112 ± 0.0007 Å
• b: 10.7778 ± 0.0004 Å
• c: 7.2354 ± 0.0003 Å
• α: 90°
• β: 99.16 ± 0.002°
• γ: 90°
• Cell volume: 1063.29 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0442
• Residual factor for significantly intense reflections: 0.0327
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No