Information card for entry 7000915

Structure parameters

• Common name: (4'-(4'''-Benzo-15-crown-5-sodium thiocyanate)-methyloxy- 2,2':6',2''-terpyridine)
• Chemical name: [4'-(4'''-Benzo-15-crown-5-sodium thiocyanate)-methyloxy-2,2':6',2''- terpyridine]
• Formula: C31 H31 N4 Na O6 S
• Calculated formula: C31 H31 N4 Na O6 S
• SMILES: O(c1cc(nc(c1)c1ncccc1)c1ncccc1)Cc1cc2[O]3CC[O]4CC[O]5CC[O]6CC[O](c2cc1)[Na]3456N=C=S
• 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: 18.643 ± 0.003 Å
• b: 9.4581 ± 0.0011 Å
• c: 18.524 ± 0.003 Å
• α: 90°
• β: 109.351 ± 0.014°
• γ: 90°
• Cell volume: 3081.8 ± 0.8 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• 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: 0.1566
• Residual factor for significantly intense reflections: 0.0671
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.2354
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No