Information card for entry 7005368

Structure parameters

• Formula: C52 H52 N12 Ni O8 P2 S4
• Calculated formula: C52 H52 N12 Ni O8 P2 S4
• SMILES: [Ni]1234([n]5c(nc(nc5c5[n]2cccc5)c2ncccc2)c2[n]1cccc2)[n]1c(nc(nc1c1[n]4cccc1)c1ncccc1)c1[n]3cccc1.c1(ccc(cc1)OC)P(=S)([S-])OC.c1(ccc(cc1)OC)P(=S)([S-])OC.O.O.O.O
• 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: 16.8179 ± 0.0003 Å
• b: 17.2357 ± 0.0003 Å
• c: 19.2582 ± 0.0003 Å
• α: 90°
• β: 92.892 ± 0.001°
• γ: 90°
• Cell volume: 5575.23 ± 0.16 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: 0.0798
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1021
• Weighted residual factors for all reflections included in the refinement: 0.1161
• 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