Information card for entry 7054356

Structure parameters

• Formula: C48 H46 N16 O6 S8 Y2
• Calculated formula: C48 H46 N16 O6 S8 Y2
• SMILES: C(=N[Y](N=C=S)(N=C=S)(N=C=S)([n]1ccc(cc1)c1cc[n](cc1)[Y](N=C=S)(N=C=S)(N=C=S)(N=C=S)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2])=S.n1ccc(cc1)c1cc[nH+]cc1.n1ccc(cc1)c1ccncc1.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: 13.995 ± 0.004 Å
• b: 15.465 ± 0.004 Å
• c: 15.478 ± 0.004 Å
• α: 90°
• β: 114.419 ± 0.004°
• γ: 90°
• Cell volume: 3050.3 ± 1.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0784
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1333
• Weighted residual factors for all reflections included in the refinement: 0.1575
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7054235
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No