Information card for entry 2213977

Structure parameters

• Chemical name: Di-μ-acetato-bis[triaquabis(thiocyanato-κN)(pyridine N-oxide-κO)neodymium(III)]
• Formula: C18 H28 N6 Nd2 O12 S4
• Calculated formula: C18 H28 N6 Nd2 O12 S4
• SMILES: c1ccccn1=[O][Nd]12(N=C=S)(N=C=S)([OH2])([OH2])([OH2])[O]=C(C)[O]1[Nd]1(N=C=S)(N=C=S)([O]=n3ccccc3)([O]=C(C)[O]21)([OH2])([OH2])[OH2]
• Title of publication: Di-μ-acetato-bis[triaquabis(thiocyanato-κ<i>N</i>)(pyridine <i>N</i>-oxide-κ<i>O</i>)neodymium(III)]
• Authors of publication: Zhang, Shi-Guo; Shi, Jing-Min
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 6
• Pages of publication: m1763 - m1763
• a: 9.1588 ± 0.0015 Å
• b: 16.185 ± 0.003 Å
• c: 11.3892 ± 0.0018 Å
• α: 90°
• β: 102.813 ± 0.002°
• γ: 90°
• Cell volume: 1646.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0365
• Residual factor for significantly intense reflections: 0.0307
• Weighted residual factors for significantly intense reflections: 0.0678
• Weighted residual factors for all reflections included in the refinement: 0.0705
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes