Information card for entry 7023242

Structure parameters

• Formula: C20 H44 Mo3 N2 O8 P4 S12
• Calculated formula: C20 H44 Mo3 N2 O8 P4 S12
• SMILES: [Mo]123([S]4[Mo]56(S1)(S[Mo]14(S2)([S]=P(S1)(OCC)OCC)[S]=P(S6)(OCC)OCC)[S]=P(S5)(OCC)OCC)([S]=P(S3)(OCC)OCC)[n]1cccnc1
• Title of publication: Tungsten and molybdenum incomplete cuboidal clusters; kinetico-mechanistic studies and association in dimers.
• Authors of publication: Hernandez-Molina, Rita; Gushchin, Artem; González-Platas, Javier; Martínez, Manuel; Rodríguez, Carlos; Vicent, Cristian
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 42
• Pages of publication: 15016 - 15027
• a: 13.8738 ± 0.0012 Å
• b: 14.0031 ± 0.0008 Å
• c: 14.1787 ± 0.0012 Å
• α: 109.182 ± 0.007°
• β: 109.922 ± 0.008°
• γ: 106.909 ± 0.007°
• Cell volume: 2179.8 ± 0.4 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.0389
• Weighted residual factors for significantly intense reflections: 0.0943
• Weighted residual factors for all reflections included in the refinement: 0.0986
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No