Information card for entry 4321941

Structure parameters

• Formula: C13 H8 Cs5 K N12 O3 S4 W4
• Calculated formula: C13 Cs5 K N12 O3 S4 W4
• SMILES: [W]12345([W]6789([W]%10%111([W]26([S]4%10)([S]58)([S]9%11)(C#N)(C#N)C#N)([S]37)(C#N)(C#N)C#N)(C#N)(C#N)C#N)(C#N)(C#N)C#N.[Cs+].[Cs+].[Cs+].[Cs+].[Cs+].[K+].O.O.OC
• Title of publication: Synthesis, Structure, and Properties of Molybdenum and Tungsten Cyano Complexes with Cuboidal M4(μ3-E4) (M = Mo, W; E = S, Se, Te) Cores
• Authors of publication: V. P. Fedin; I. V. Kalinina; D. G. Samsonenko; Y. V. Mironov; M. N. Sokolov; S. V. Tkachev; A. V. Virovets; N. V. Podberezskaya; M. R. J. Elsegood; W. Clegg; A. G. Sykes
• Journal of publication: Inorganic Chemistry
• Year of publication: 1999
• Journal volume: 38
• Pages of publication: 1956 - 1965
• a: 18.116 ± 0.004 Å
• b: 10.335 ± 0.003 Å
• c: 19.414 ± 0.005 Å
• α: 90°
• β: 95.568 ± 0.007°
• γ: 90°
• Cell volume: 3617.7 ± 1.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.074
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.089
• Weighted residual factors for all reflections included in the refinement: 0.0951
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No