Information card for entry 4327333

Structure parameters

• Formula: C56 H54 Cl2 N2 O P2 Zr
• Calculated formula: C56 H54 Cl2 N2 O P2 Zr
• SMILES: [Zr]12(Cl)(Cl)([P](c3c(N1c1c(C)cccc1C)cccc3)(c1ccccc1)c1ccccc1)[P](c1c(N2c2c(C)cccc2C)cccc1)(c1ccccc1)c1ccccc1.O1CCCC1
• Title of publication: Zirconium and Hafnium Complexes Containing Bidentate Diarylamido-Phosphine Ligands
• Authors of publication: Pin-Shu Chien; Lan-Chang Liang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 5147 - 5151
• a: 13.873 ± 0.0004 Å
• b: 18.947 ± 0.0006 Å
• c: 18.446 ± 0.0007 Å
• α: 90°
• β: 94.88 ± 0.001°
• γ: 90°
• Cell volume: 4831 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1267
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.1701
• Weighted residual factors for all reflections included in the refinement: 0.2132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.169
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No