Information card for entry 4077774

Structure parameters

• Formula: C30 H49 Cl N P Zr
• Calculated formula: C30 H49 Cl N P Zr
• SMILES: [Zr]12345678(Cl)(N=C(PC9CCCCC9)C)([c]9([c]1([c]2([c]3([c]49C)C)C)C)CC)[c]1([c]5([c]6([c]7([c]81C)C)C)C)CC
• Title of publication: Insertion of Acetonitrile into the Zr−P Bond of [Cp°2ZrCl(PHCy)] (Cy = Cyclohexyl, Cp° = η5-C5EtMe4) Followed by PHCy Elimination To Give [Cp°2(Cl)Zr(μ-NCMe−CMeN)Zr(Cl)Cp°2]†
• Authors of publication: Segerer, Ulrike; Blaurock, Steffen; Sieler, Joachim; Hey-Hawkins, Evamarie
• Journal of publication: Organometallics
• Year of publication: 1999
• Journal volume: 18
• Journal issue: 15
• Pages of publication: 2838
• a: 10.5957 ± 0.0001 Å
• b: 18.5879 ± 0.0001 Å
• c: 15.5533 ± 0.0001 Å
• α: 90°
• β: 98.457 ± 0.001°
• γ: 90°
• Cell volume: 3029.94 ± 0.04 ų
• Cell temperature: 220 ± 2 K
• Ambient diffraction temperature: 220 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0498
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for all reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.0782
• Goodness-of-fit parameter for all reflections: 1.076
• Goodness-of-fit parameter for significantly intense reflections: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No