Information card for entry 7704004

Structure parameters

• Formula: C40 H67 B2 Co N14 S6 W2
• Calculated formula: C40 H67 B2 Co N14 S6 W2
• SMILES: [W]123(S[Co]4(S[W]56(S4)(=S)[n]4n(c(C)cc4C)[BH](n4[n]5c(cc4C)C)n4[n]6c(C)cc4C)S1)(=S)[n]1n(c(C)cc1C)[BH](n1[n]3c(cc1C)C)n1[n]2c(C)cc1C.[N+](CC)(CC)(CC)CC.C(#N)C
• Title of publication: Templated syntheses of heterometal tungsten-cobalt-sulfur clusters with different nuclearities.
• Authors of publication: Guo, Jia-Ting; Chen, Xu-Dong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 17
• Pages of publication: 5523 - 5530
• a: 11.3792 ± 0.0001 Å
• b: 14.4818 ± 0.0002 Å
• c: 31.9209 ± 0.0003 Å
• α: 90°
• β: 90.496 ± 0.001°
• γ: 90°
• Cell volume: 5260.09 ± 0.1 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 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: 0.0471
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No