Information card for entry 7039379

Structure parameters

• Formula: C39 H64 N10 Ni2 O9 S4
• Calculated formula: C39 H64 N10 Ni2 O9 S4
• SMILES: [Ni]12345[O]6[Ni]7([OH]C)([OH2])([S]=C(N=C6c6[n]4c(C(=O)N1C(=S)N(CC)CC)ccc6)N(CC)CC)[O]2C(=NC(=[S]7)N(CC)CC)c1[n]5c(C(=O)N3C(=S)N(CC)CC)ccc1.CC(=O)C.CO.O
• Title of publication: 2,6-Dipicolinoylbis(N,N-dialkylthioureas) as versatile building blocks for oligo- and polynuclear architectures.
• Authors of publication: Nguyen, H. H.; Jegathesh, J. J.; Takiden, A.; Hauenstein, D.; Pham, C. T.; Le, C. D.; Abram, U.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 26
• Pages of publication: 10771 - 10779
• a: 10.183 ± 0.001 Å
• b: 45.827 ± 0.001 Å
• c: 11.261 ± 0.001 Å
• α: 90°
• β: 109.31 ± 0.01°
• γ: 90°
• Cell volume: 4959.4 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.15
• Residual factor for significantly intense reflections: 0.0576
• Weighted residual factors for significantly intense reflections: 0.1123
• Weighted residual factors for all reflections included in the refinement: 0.139
• Goodness-of-fit parameter for all reflections included in the refinement: 0.86
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No