Information card for entry 4308492

Structure parameters

• Formula: C93 H129 N9 Na3 Nd O18 S12
• Calculated formula: C93 H129 N9 Na3 Nd O18 S12
• SMILES: [Nd]123(SC4=C(S1)SCCS4)(SC1SCCSC=1S2)(SC1=C(S3)SCCS1)[n]1ccccc1.[Na]1234([n]5ccccc5)([n]5ccccc5)[O]5CCOCC[O]1CC[O]2CC[O]3CC[O]4CC5.[Na]12345([n]6ccccc6)([n]6ccccc6)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.[Na]12345([n]6ccccc6)[O]6CC[O]1CC[O]2CC[O]3CC[O]4CC[O]5CC6.n1ccccc1.n1ccccc1.n1ccccc1
• Title of publication: Tris(dithiolene) Complexes of Neodymium and Cerium: Mononuclear Species, Chains, and Honeycomb Networks
• Authors of publication: Mathieu Roger; Thérèse Arliguie; Pierre Thuéry; Marc Fourmigué; Michel Ephritikhine
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 584 - 593
• a: 13.8785 ± 0.0013 Å
• b: 24.3573 ± 0.0013 Å
• c: 16.9363 ± 0.0017 Å
• α: 90°
• β: 110.288 ± 0.004°
• γ: 90°
• Cell volume: 5370 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1283
• Residual factor for significantly intense reflections: 0.0687
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1703
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No