Information card for entry 7002284

Structure parameters

• Formula: C128 H104 Cu8 N32 O22 W2
• Calculated formula: C128 H104 Cu8 N32 O22 W2
• SMILES: C(#[N][Cu]12[n]3c(CC[N]1=Cc1c(cccc1)O2)cccc3)[W](C#[N][Cu]12[n]3c(CC[N]1=Cc1c(O2)cccc1)cccc3)(C#N)(C#N)(C#N)(C#N)(C#[N][Cu]12[N](CCc3cccc[n]13)=Cc1c(O2)cccc1)C#[N][Cu]123[O]4[Cu]5([n]6c(CC[N]5=Cc5c4cccc5)cccc6)([O]3c3ccccc3C=[N]2CCc2cccc[n]12)[N]#C[W](C#N)(C#N)(C#N)(C#N)(C#[N][Cu]12Oc3c(C=[N]2CCc2cccc[n]12)cccc3)(C#[N][Cu]12[n]3c(CC[N]1=Cc1c(cccc1)O2)cccc3)C#[N][Cu]12[n]3c(CC[N]1=Cc1c(O2)cccc1)cccc3.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: New photomagnetic cyanido-bridged CuII‒MoIV oligonuclear complexes: slight modification of the blocking ligands induces different structures
• Authors of publication: Maxim, Catalin; Mathonière, Corine; Andruh, Marius
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 37
• Pages of publication: 7805 - 7810
• a: 13.2979 ± 0.0013 Å
• b: 15.4193 ± 0.0012 Å
• c: 19.3265 ± 0.0012 Å
• α: 102.557 ± 0.006°
• β: 99.755 ± 0.007°
• γ: 113.155 ± 0.016°
• Cell volume: 3409.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1782
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1517
• Goodness-of-fit parameter for all reflections included in the refinement: 0.886
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No