Information card for entry 7020082

Structure parameters

• Formula: C19 H20 N2 O4 S W
• Calculated formula: C19 H20 N2 O4 S W
• SMILES: [W]1([N](c2ccccc2)=C(SC)C(C=1N1CCCC1)C)(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis of Fischer type-carbene complexes containing a coordinated thioimidate structural motif.
• Authors of publication: Cedillo-Cruz, Alberto; Ortega-Alfaro, M Carmen; López-Cortés, José G; Alfredo Toscano, Rubén; Penieres-Carrillo, J Guillermo; Alvarez-Toledano, Cecilio
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 35
• Pages of publication: 10568 - 10575
• a: 10.2093 ± 0.001 Å
• b: 11.8162 ± 0.0012 Å
• c: 17.9539 ± 0.0018 Å
• α: 90°
• β: 106.325 ± 0.001°
• γ: 90°
• Cell volume: 2078.5 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0463
• Residual factor for significantly intense reflections: 0.0339
• Weighted residual factors for significantly intense reflections: 0.0757
• Weighted residual factors for all reflections included in the refinement: 0.0811
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No