Information card for entry 4350563

Structure parameters

• Formula: C70 H64 Cl2 N16 Ni4 O10 S4
• Calculated formula: C70 H64 Cl2 N16 Ni4 O10 S4
• SMILES: [Ni]1234([Ni]5678[Ni]9%10%11%12[Ni]([OH2])(N(S(=O)(=O)c%13ccc(cc%13)C)c%13[n]9c(N5c5[n]1cccc5)ccc%13)(N(S(=O)(=O)c1ccc(cc1)C)c1[n]%10c(N6c5[n]2cccc5)ccc1)([n]1ccccc1N%11c1[n]7c(N3S(=O)(=O)c2ccc(cc2)C)ccc1)[n]1ccccc1N%12c1[n]8c(N4S(=O)(=O)c2ccc(cc2)C)ccc1)[OH2].C(CCl)Cl
• Title of publication: Even-numbered metal chain complexes: synthesis, characterization, and DFT analysis of [Ni4(mu4-Tsdpda)4(H2O)2] (Tsdpda2- = N-(p-toluenesulfonyl)dipyridyldiamido), [Ni4(mu4-Tsdpda)4]+, and related Ni4 string complexes.
• Authors of publication: López, Xavier; Huang, Ming-Yi; Huang, Gin-Chen; Peng, Shie-Ming; Li, Feng-Yin; Bénard, Marc; Rohmer, Marie-Madeleine
• Journal of publication: Inorganic chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 22
• Pages of publication: 9075 - 9084
• a: 13.3384 ± 0.0002 Å
• b: 21.1767 ± 0.0004 Å
• c: 25.5458 ± 0.0004 Å
• α: 90°
• β: 98.2406 ± 0.0009°
• γ: 90°
• Cell volume: 7141.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1008
• Residual factor for significantly intense reflections: 0.0559
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No