Information card for entry 7109317

Structure parameters

• Formula: C84 H72 N6 Na6 O6 S6
• Calculated formula: C84 H72 N6 Na6 O6 S6
• SMILES: [Na]1234[S](C)c5c(cccc5)[N]3=Cc3c(cccc3)[O]13[Na]1567[S](C)c8c(cccc8)[N]6=Cc6c(cccc6)[O]21[Na]126[S](C)c8c(cccc8)N72=Cc2c(cccc2)[O]51[Na]125[S](C)c7c(cccc7)[N]5=Cc5c(cccc5)[O]16[Na]1567[S](C)c8c(cccc8)[N]6=Cc6c(cccc6)[O]21[Na]123[S](C)c3c(cccc3)N72=Cc2c(cccc2)[O]514
• Title of publication: Sodium cubane and double-cubane aggregates of hybridised salicylaldimines and their transmetallation to nickel for catalytic ethylene oligomerisation
• Authors of publication: Xiaolu Song; Zhe Wang; Jin Zhao; T. S. Andy Hor
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 4992
• a: 12.5133 ± 0.0008 Å
• b: 13.8309 ± 0.0009 Å
• c: 25.5673 ± 0.0016 Å
• α: 84.192 ± 0.002°
• β: 84.067 ± 0.002°
• γ: 65.026 ± 0.001°
• Cell volume: 3981.6 ± 0.4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0784
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1358
• Weighted residual factors for all reflections included in the refinement: 0.1446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No