Information card for entry 4074659

Structure parameters

• Chemical name: [N,N'-1,3-tetrakis(1,1-dimethylethyl)-1,3,2,4-diazadiphosphetidine- 2,4-diaminato(2-)-κN2;κN4]bis(phenylmethyl)zirconium(IV)
• Formula: C30 H50 N4 P2 Zr
• Calculated formula: C30 H50 N4 P2 Zr
• SMILES: [Zr]12(N(C(C)(C)C)P3[N]1(P(N2C(C)(C)C)N3C(C)(C)C)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: Titanium and Zirconium Benzyl Complexes Bearing Bulky Bis(amido)cyclodiphosph(III)azanes: Synthesis, Structure, Activation, and Ethene Polymerization Studies
• Authors of publication: Axenov, Kirill V.; Kilpeläinen, Ilkka; Klinga, Martti; Leskelä, Markku; Repo, Timo
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 2
• Pages of publication: 463
• a: 9.067 ± 0.001 Å
• b: 18.639 ± 0.003 Å
• c: 19.798 ± 0.003 Å
• α: 90°
• β: 77.56 ± 0.01°
• γ: 90°
• Cell volume: 3267.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.061
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0662
• Weighted residual factors for all reflections included in the refinement: 0.0739
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No