Information card for entry 7000905

Structure parameters

• Chemical name: 04lsh043/95
• Formula: C38 H40 N6 Ni O4 P2 S4
• Calculated formula: C38 H40 N6 Ni O4 P2 S4
• SMILES: c1(ccc(cc1)OC)P1(OCCC)=[S][Ni]23([n]4c(c5cccc[n]25)nc(c2ccccn2)nc4c2cccc[n]32)(S1)SP(c1ccc(cc1)OC)(OCCC)=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: 12.5691 ± 0.0007 Å
• b: 13.3601 ± 0.0007 Å
• c: 13.8241 ± 0.0008 Å
• α: 76.563 ± 0.002°
• β: 81.865 ± 0.002°
• γ: 72.466 ± 0.003°
• Cell volume: 2146.5 ± 0.2 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: 0.1797
• Residual factor for significantly intense reflections: 0.1124
• Weighted residual factors for significantly intense reflections: 0.1858
• Weighted residual factors for all reflections included in the refinement: 0.211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No