Information card for entry 4308645

Structure parameters

• Common name: [cis,trans-(L-N2S2)Mo(VI)O2]
• Chemical name: [cis,trans-(N,N'-dimethyl-N,N'-bis(phenylthiolate)ethylenediamine- N,N',S,S')dioxomolybdenum(VI)]
• Formula: C16 H18 Mo N2 O2 S2
• Calculated formula: C16 H18 Mo N2 O2 S2
• SMILES: [Mo]123(Sc4ccccc4[N]2(CC[N]3(c2c(S1)cccc2)C)C)(=O)=O
• Title of publication: Determination of the g-Tensors and Their Orientations for cis,trans-(L-N2S2)MoVOX (X = Cl, SCH2Ph) by Single-Crystal EPR Spectroscopy and Molecular Orbital Calculations
• Authors of publication: Michele Mader Cosper; Frank Neese; Andrei V. Astashkin; Michael D. Carducci; Arnold M. Raitsimring; John H. Enemark
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 1290 - 1301
• a: 10.0363 ± 0.0009 Å
• b: 14.504 ± 0.001 Å
• c: 12.044 ± 0.001 Å
• α: 90°
• β: 103.618 ± 0.002°
• γ: 90°
• Cell volume: 1703.9 ± 0.2 ų
• Cell temperature: 273.2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0311
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for all reflections: 0.0334
• Weighted residual factors for all reflections included in the refinement: 0.0334
• Goodness-of-fit parameter for all reflections: 1.133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No