Information card for entry 7005367

Structure parameters

• Formula: C35 H36 N6 Ni O5 P2 S4
• Calculated formula: C35 H36 N6 Ni O5 P2 S4
• SMILES: c1(ccc(cc1)OC)P1(OC)=[S][Ni]23([n]4c(c5cccc[n]35)nc(c3ccccn3)nc4c3cccc[n]23)(S1)SP(c1ccc(cc1)OC)(OC)=S.CO
• 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: 8.967 ± 0.002 Å
• b: 14.267 ± 0.004 Å
• c: 15.313 ± 0.004 Å
• α: 96.09 ± 0.02°
• β: 97.72 ± 0.02°
• γ: 94.94 ± 0.03°
• Cell volume: 1920.3 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1435
• Residual factor for significantly intense reflections: 0.0745
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No