Information card for entry 4327332

Structure parameters

• Formula: C72 H86 Cl6 N2 O3 P2 Zr2
• Calculated formula: C71 H86 Cl6 N3 O3 P2 Zr2
• SMILES: [Zr]1(Cl)(Cl)(Cl)([P](c2c(N1c1c(C(C)C)cccc1C(C)C)cccc2)(c1ccccc1)c1ccccc1)[O]1CCCC1.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: 11.187 ± 0.0004 Å
• b: 17.343 ± 0.0007 Å
• c: 20.167 ± 0.0008 Å
• α: 97.629 ± 0.002°
• β: 97.176 ± 0.002°
• γ: 98.173 ± 0.001°
• Cell volume: 3797.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1716
• Residual factor for significantly intense reflections: 0.0922
• Weighted residual factors for significantly intense reflections: 0.257
• Weighted residual factors for all reflections included in the refinement: 0.3161
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No