Information card for entry 1547524

Structure parameters

• Formula: C22.78 H30.48 Ag4 N1.7 Na6.96 Ni2 O35.69 S8
• Calculated formula: C22.784 H30.48 Ag4 N1.696 Na6.964 Ni2 O35.696 S8
• SMILES: C(=O)([C@H]1[C@@H](C(=O)O)[S]2[Ag]34[S]5[C@H](C(=O)O)[C@H](C(=O)O)[S]6[Ag]73[S]3[C@@H](C(=O)O)[C@H]([S]8[Ag]97[S]7[C@H](C(=O)O)[C@@H]([S]([Ag]49[S]1[Ni]238)[Ni]567)C(=O)O)C(=O)O)O.OCC(CO)(N)CO.O.[Na+].O.O.[Na+].O.O.O.O.O.NC(CO)(CO)CO.O.[Na+].O.[Na+].O.O.O.[Na+].O.[Na+].[Na+]
• Title of publication: Complete Ag4M2(DMSA)4 (M = Ni, Pd, Pt, DMSA = Dimercaptosuccinic Acid) Cluster Series: Optical Properties, Stability, and Structural Characterization.
• Authors of publication: Biltek, Scott R.; Reber, Arthur C.; Khanna, Shiv N.; Sen, Ayusman
• Journal of publication: The journal of physical chemistry. A
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 28
• Pages of publication: 5324 - 5331
• a: 25.054 ± 0.005 Å
• b: 17.452 ± 0.004 Å
• c: 26.296 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11498 ± 4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1238
• Residual factor for significantly intense reflections: 0.102
• Weighted residual factors for significantly intense reflections: 0.2274
• Weighted residual factors for all reflections included in the refinement: 0.2384
• Goodness-of-fit parameter for all reflections included in the refinement: 1.147
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No