Information card for entry 7000907

Structure parameters

• Chemical name: 04slh048/88
• Formula: C26 H32 N6 Ni O4 P2 S4
• Calculated formula: C26 H32 N6 Ni O4 P2 S4
• SMILES: C(C)OP1(OCC)=[S][Ni]23([n]4c(c5cccc[n]35)nc(c3ccccn3)nc4c3cccc[n]23)(S1)SP(OCC)(OCC)=S
• Title of publication: Investigation on the reactivity of dithiophosphonato/dithiophosphato NiII complexes towards 2,4,6-tris-2-pyridyl-1,3,5-triazine: developments and new perspectives
• Authors of publication: Aragoni, M. Carla; Arca, Massimiliano; Crespo, Miriam; Devillanova, Francesco A.; Hursthouse, Michael B.; Huth, Susanne L.; Isaia, Francesco; Lippolis, Vito; Verani, Gaetano
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 14
• Pages of publication: 2510 - 2520
• a: 8.77 ± 0.002 Å
• b: 13.0216 ± 0.0019 Å
• c: 29.654 ± 0.008 Å
• α: 90°
• β: 93.64 ± 0.02°
• γ: 90°
• Cell volume: 3379.6 ± 1.3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 7
• 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: 0.0941
• Residual factor for significantly intense reflections: 0.0522
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1618
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No