Information card for entry 2003313

Structure parameters

• Chemical name: Triethylammonium bis(mercaptobenzoato)(cis-dioxomolibdato(VI))
• Formula: C26 H40 Mo N2 O6 S2
• Calculated formula: C26 H40 Mo N2 O6 S2
• SMILES: [Mo]12(Sc3c(C(=O)O1)cccc3)(Sc1c(C(=O)O2)cccc1)(=O)=O.[NH+](CC)(CC)CC.[NH+](CC)(CC)CC
• Title of publication: Bis(triethylammonium) Bis(2-mercaptobenzoato-<i>O</i>,<i>S</i>)dioxomolybdate(VI)
• Authors of publication: Li-Kao, J.; González, O.; Baggio, R. F.; Garland, M. T.; Carrillo, D.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 4
• Pages of publication: 575 - 578
• a: 11.832 ± 0.003 Å
• b: 14.05 ± 0.003 Å
• c: 18.049 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3000.5 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for all reflections: 0.0879
• Weighted residual factors for significantly intense reflections: 0.08
• Goodness-of-fit parameter for all reflections: 1.044
• Goodness-of-fit parameter for significantly intense reflections: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No