Information card for entry 4331845

Structure parameters

• Formula: C10 H10 Mo N2 O4 S2
• Calculated formula: C10 H10 Mo N2 O4 S2
• SMILES: [Mo]1(SC2=C(S1)N(CCN2C)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis, Molecular and Electronic Structure, and TDDFT and TDDFT-PCM Study of the Solvatochromic Properties of (Me2Pipdt)Mo(CO)4Complex (Me2Pipdt =N,N‘-Dimethylpiperazine-2,3-dithione)
• Authors of publication: Nemykin, Victor N.; Olsen, Joseph G.; Perera, Eranda; Basu, Partha
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 9
• Pages of publication: 3557 - 3568
• a: 25.541 ± 0.003 Å
• b: 10.3936 ± 0.0014 Å
• c: 10.9012 ± 0.0012 Å
• α: 90°
• β: 92.261 ± 0.009°
• γ: 90°
• Cell volume: 2891.6 ± 0.6 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.08
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.0726
• Weighted residual factors for significantly intense reflections: 0.0565
• Weighted residual factors for all reflections included in the refinement: 0.0565
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No