Information card for entry 4113108

Structure parameters

• Common name: (S,S)-[CH2CH2(Indnyl)2]ZrCl2
• Formula: C20 H16 Cl2 Zr
• Calculated formula: C20 H16 Cl2 Zr
• SMILES: [cH]12[cH]3[c]45[c]6(cccc4)[c]41CC[c]17[cH]8[cH]9[c]%10%11cccc[c]1%10[Zr]23564789%11(Cl)Cl
• Title of publication: Enantioselective Synthesis of ansa-Zirconocenes
• Authors of publication: Matthew D. LoCoco; Richard F. Jordan
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 13918 - 13919
• a: 7.1767 ± 0.0012 Å
• b: 13.512 ± 0.002 Å
• c: 16.907 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1639.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0524
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No