Information card for entry 4074845

Structure parameters

• Formula: C45 H50 Cl2 S2 Si Zr
• Calculated formula: C45 H50 Cl2 S2 Si Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([cH]1[c]12[c]3(SC=C1c1ccc(cc1)C(C)(C)C)[c]4%10[Si]([c]19[c]5([cH]6[c]27[c]81SC=C2c1ccc(cc1)C(C)(C)C)C)(C)C)C.Cc1ccccc1
• Title of publication: Palladium-Catalyzed Pathways to Aryl-Substituted Indenes: Efficient Synthesis of Ligands and the Respectiveansa-Zirconocenes
• Authors of publication: Izmer, Vyatcheslav V.; Lebedev, Artyom Y.; Nikulin, Mikhail V.; Ryabov, Alexey N.; Asachenko, Andrei F.; Lygin, Alexander V.; Sorokin, Denis A.; Voskoboynikov, Alexander Z.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 5
• Pages of publication: 1217 - 1229
• a: 10.373 ± 0.002 Å
• b: 22.669 ± 0.005 Å
• c: 17.646 ± 0.004 Å
• α: 90°
• β: 97.91 ± 0.03°
• γ: 90°
• Cell volume: 4109.9 ± 1.6 ų
• Cell temperature: 112 ± 2 K
• Ambient diffraction temperature: 112 ± 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: 0.1253
• Residual factor for significantly intense reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.1493
• Weighted residual factors for all reflections included in the refinement: 0.1934
• Goodness-of-fit parameter for all reflections included in the refinement: 0.888
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No