Information card for entry 7054355

Structure parameters

• Formula: C52 H60 N14 O8 S6 Y2
• Calculated formula: C52 H60 N14 O8 S6 Y2
• SMILES: C(=N[Y](N=C=S)([n]1ccc(cc1)c1cc[n](cc1)[Y](N=C=S)(N=C=S)(N=C=S)([OH2])([OH2])[OH2])(N=C=S)([OH2])([OH2])[OH2])=S.c1nccc(c1)c1ccncc1.n1ccc(cc1)c1ccncc1.OC(C)C.c1nccc(c1)c1ccncc1.OC(C)C
• Title of publication: Supramolecular aggregation of yttrium thiocyanate with 4,4′-bipyridine
• Authors of publication: Petrosyants, Svetlana; Dobrokhotova, Zhanna; Ilyukhin, Andrey; Novotortsev, Vladimir
• Journal of publication: New Journal of Chemistry
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 8
• Pages of publication: 3803
• a: 15.0003 ± 0.0012 Å
• b: 15.3686 ± 0.0009 Å
• c: 15.1311 ± 0.0008 Å
• α: 90°
• β: 112.679 ± 0.002°
• γ: 90°
• Cell volume: 3218.5 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1045
• Residual factor for significantly intense reflections: 0.0637
• Weighted residual factors for significantly intense reflections: 0.1332
• Weighted residual factors for all reflections included in the refinement: 0.1552
• Goodness-of-fit parameter for all reflections included in the refinement: 0.968
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7054234
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No