Information card for entry 7000916

Structure parameters

• Common name: ((4'-(4'''-Benzo-15-crown-5-sodium thiocyanate)-methyloxy- 2,2':6',2''-terpyridine) (4'-(4'''-benzo-15-crown-5-sodium dithiocyanate)-methyloxy-2,2':6',2''-terpyridine)) copper(ii) thiocyanate acetonitrile
• Chemical name: {[4'-(4'''-Benzo-15-crown-5-sodium thiocyanate)- methyloxy-2,2':6',2''-terpyridine] [4'-(4'''-benzo-15-crown-5-sodium dithiocyanate)-methyloxy-2,2':6',2''- terpyridine]} copper(II) thiocyanate acetonitrile
• Formula: C66 H65 Cu N11 Na2 O12 S4
• Calculated formula: C66 H65 Cu N11 Na2 O12 S4
• SMILES: [Cu]1234([n]5ccccc5c5[n]1c(cc(OCc1cc6[O]7CC[O]8CC[O]9CC[O]%10CC[O](c6cc1)[Na]789%10(N=C=S)N=C=S)c5)c1[n]2cccc1)[n]1ccccc1c1[n]3c(cc(OCc2cc3[O]5CC[O]6CC[O]7CC[O]8CC[O](c3cc2)[Na]5678N=C=S)c1)c1[n]4cccc1.[S-]C#N.N#CC
• Title of publication: Ni(II), Co(II), Cu(II), Zn(II) and Na(I) complexes of a hybrid ligand 4′-(4‴-benzo-15-crown-5)-methyloxy-2,2′:6′,2″-terpyridine
• Authors of publication: Logacheva, Nadezhda M.; Baulin, Vladimir E.; Tsivadze, Aslan Yu.; Pyatova, Elena N.; Ivanova, Irina S.; Velikodny, Yurii A.; Chernyshev, Vladimir V.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 14
• Pages of publication: 2482 - 2489
• a: 12.674 ± 0.002 Å
• b: 12.833 ± 0.002 Å
• c: 13.256 ± 0.003 Å
• α: 67.047 ± 0.011°
• β: 62.366 ± 0.011°
• γ: 87.686 ± 0.012°
• Cell volume: 1732.6 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.2783
• Residual factor for significantly intense reflections: 0.1571
• Weighted residual factors for significantly intense reflections: 0.3578
• Weighted residual factors for all reflections included in the refinement: 0.4319
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No