Information card for entry 2223726

Structure parameters

• Common name: Bis[4'-(4'''-benzo-15-crown-5)-methyloxy-2,2':6',2''-terpyridine]cadmium(II) bis(hexafluoridophosphate) trihydrate
• Chemical name: Bis{4'-[(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin- 15-yl)methoxy]-2,2':6',2''-terpyridine}cadmium(II) bis(hexafluoridophosphate) trihydrate
• Formula: C60 H68 Cd F12 N6 O15 P2
• Calculated formula: C60 H68 Cd F12 N6 O15 P2
• SMILES: c1cccc2c3[n]4[Cd]56([n]12)([n]1c(c4cc(c3)OCc2cc3OCCOCCOCCOCCOc3cc2)cccc1)[n]1ccccc1c1cc(cc([n]51)c1[n]6cccc1)OCc1cc2OCCOCCOCCOCCOc2cc1.[P](F)(F)(F)(F)(F)[F-].O.O.[P](F)(F)(F)(F)(F)[F-].O
• Title of publication: Bis{4'-[(2,3,5,6,8,9,11,12-octahydro-1,4,7,10,13-benzopentaoxacyclopentadecin-15-yl)methoxy]-2,2':6',2''-terpyridine}cadmium(II) bis(hexafluoridophosphate) trihydrate: a powder study
• Authors of publication: Kurochkina, Nadezhda M.; Kuzovlev, Andrey S.; Puryaeva, Tamara P.; Velikodny, Yurii A.; Chernyshev, Vladimir V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 11
• Pages of publication: m1349 - m1350
• a: 12.72 ± 0.003 Å
• b: 21.101 ± 0.003 Å
• c: 24.795 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6655 ± 2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Goodness-of-fit parameter for all reflections: 1.6687
• Method of determination: powder diffraction
• Diffraction radiation wavelength: 1.5406 Å
• Diffraction radiation type: CuKα~1~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No