Information card for entry 4101883

Structure parameters

• Formula: C24 H56 K2 Mo4 N4 Na2 O42 S4
• Calculated formula: C24 H24 K Mo4 N4 O32 S4
• SMILES: [K+].O=C1C[N]2(CC(=O)O)CC(=O)O[Mo]342(S[Mo]254([N](CC(O2)=O)(CC(=O)O)CC(=O)O5)(S3)=O)(=O)O1.O.[N]12(CC(=O)O[Mo]342(S[Mo]254([N](CC(=O)O5)(CC(=O)O)CC(=O)O2)(S3)O)(=O)OC(=O)C1)CC(=O)O.O.O.O
• Title of publication: Capture of the [Mo~3~S~4~]^4+^ Cluster within a {Mo~18~} Macrocycle Yielding a Supramolecular Assembly Stabilized by a Dynamic H-Bond Network
• Authors of publication: Sylvain Duval; Sébastien Floquet; Corine Simonnet-Jégat; Jérôme Marrot; Rosa Ngo Biboum; Bineta Keita; Louis Nadjo; Mohamed Haouas; Francis Taulelle; Emmanuel Cadot
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 2069 - 2077
• a: 20.4851 ± 0.0012 Å
• b: 20.4851 ± 0.0012 Å
• c: 29.203 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 12254.7 ± 1.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 130
• Hermann-Mauguin space group symbol: P 4/n c c :2
• Hall space group symbol: -P 4a 2ac
• Residual factor for all reflections: 0.12
• Residual factor for significantly intense reflections: 0.0691
• Weighted residual factors for significantly intense reflections: 0.2074
• Weighted residual factors for all reflections included in the refinement: 0.2486
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No