Information card for entry 4072697

Structure parameters

• Chemical name: 1-tert-Butylazo-1-[1,3]dithiolan-2-ylidene-propan-2-one
• Formula: C10 H16 N2 O S2
• Calculated formula: C10 H16 N2 O S2
• Title of publication: C−S Bond Activation of Two Novel Asymmetric α-azo-Ketenedithioacetals Using Fe2(CO)9
• Authors of publication: Ortega-Alfaro, M. Carmen; Alcantara, Olga; Orrala, Manuel; López-Cortés, José G.; Toscano, Ruben A.; Alvarez-Toledano, Cecilio
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 8
• Pages of publication: 1895
• a: 5.832 ± 0.003 Å
• b: 5.833 ± 0.003 Å
• c: 19.326 ± 0.004 Å
• α: 84.71 ± 0.01°
• β: 84.73 ± 0.01°
• γ: 80.61 ± 0.01°
• Cell volume: 643.9 ± 0.5 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.107
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1699
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No