Information card for entry 4068273

Structure parameters

• Formula: C34 H28 O S Zr
• Calculated formula: C34 H28 O S Zr
• Title of publication: Versatile Behavior of Conjugated Diynes with Zirconocene Reactive Species
• Authors of publication: Bredeau, Stéphane; Ortega, Esteban; Delmas, Geneviève; Richard, Philippe; Fröhlich, Roland; Donnadieu, Bruno; Kehr, Gerald; Pirio, Nadine; Erker, Gerhard; Meunier, Philippe
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 1
• Pages of publication: 181
• a: 12.748 ± 0.002 Å
• b: 8.0431 ± 0.0015 Å
• c: 30.174 ± 0.006 Å
• α: 90.021 ± 0.016°
• β: 98.96 ± 0.016°
• γ: 89.969 ± 0.016°
• Cell volume: 3056.1 ± 1 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1729
• Residual factor for significantly intense reflections: 0.1001
• Weighted residual factors for significantly intense reflections: 0.2482
• Weighted residual factors for all reflections included in the refinement: 0.2787
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No