Information card for entry 7054237

Structure parameters

• Formula: C47 H44 N15 O4 S7 Y
• Calculated formula: C47 H40.5 N15 O4 S7 Y
• SMILES: [Y]([OH2])([OH2])([OH2])(N=C=S)(N=C=S)(N=C=S)(N=C=S)N=C=S.[S-]C#N.[S-]C#N.O.n1ccc(cc1)c1cc[nH+]cc1.n1ccc(cc1)c1cc[nH+]cc1.n1ccc(cc1)c1cc[nH+]cc1.n1ccc(cc1)c1cc[nH+]cc1
• 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: 10.922 ± 0.005 Å
• b: 17.836 ± 0.011 Å
• c: 28.622 ± 0.018 Å
• α: 90°
• β: 98.157 ± 0.018°
• γ: 90°
• Cell volume: 5519 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 n 1
• Hall space group symbol: P -2yac
• Residual factor for all reflections: 0.2513
• Residual factor for significantly intense reflections: 0.0889
• Weighted residual factors for significantly intense reflections: 0.1724
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 0.884
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No