Information card for entry 7009312

Structure parameters

• Formula: C33 H22 Cl2 Zr
• Calculated formula: C33 H22 Cl2 Zr
• SMILES: [Zr]123456789(Cl)(Cl)[c]%10([c]%111c(ccc[c]2%11[c]13cccc[c]4%101)C)c1c2ccccc2ccc1[c]15[cH]9[c]28[c]7([cH]61)cccc2
• Title of publication: Enantiospecific synthesis of a planar chiral fluorenylzirconium ansa-metallocene: synthesis and structures of [1-(9-fluorenyl)- and [1-(1-methyl-9-fluorenyl)-2-(2-indenyl)naphthalene]zirconium dichloride
• Authors of publication: Baker, Robert W.; Foulkes, Michael A.; Turner, Peter
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 4
• Pages of publication: 431
• a: 20.802 ± 0.005 Å
• b: 29.313 ± 0.009 Å
• c: 8.312 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5068 ± 4 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294.2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.082
• Weighted residual factors for all reflections: 0.0733
• Weighted residual factors for significantly intense reflections: 0.0733
• Goodness-of-fit parameter for all reflections: 2.145
• Goodness-of-fit parameter for significantly intense reflections: 2.145
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No