Information card for entry 7005371

Structure parameters

• Formula: C36 H24 Br4 N12 Ni2
• Calculated formula: C36 H24 Br4 N12 Ni2
• SMILES: c12c3[n](cccc3)[Ni]34([n]2c(c2cccc[n]32)nc(n1)c1ccccn1)(Br)[Br][Ni]12([n]3c(c5[n]2cccc5)nc(nc3c2cccc[n]12)c1ncccc1)(Br)[Br]4
• 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: 27.215 ± 0.005 Å
• b: 8.5211 ± 0.0017 Å
• c: 17.543 ± 0.004 Å
• α: 90°
• β: 92.96 ± 0.03°
• γ: 90°
• Cell volume: 4062.8 ± 1.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0466
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1007
• Goodness-of-fit parameter for all reflections included in the refinement: 1.09
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No