Information card for entry 4075091

Structure parameters

• Formula: C33 H49 P Zr
• Calculated formula: C33 H49 P Zr
• SMILES: [ZrH2]12345678([P](C)(C)C)([c]9([cH]1[c]2([c]13[c]49cccc1)C(C)C)C(C)C)[c]1([cH]5[c]6([c]27[c]81cccc2)C(C)C)C(C)C
• Title of publication: The "Indenyl Effect" in Zirconocene Dihydride Chemistry
• Authors of publication: Bradley, Christopher A.; Keresztes, Ivan; Lobkovsky, Emil; Chirik, Paul J.
• Journal of publication: Organometallics
• Year of publication: 2006
• Journal volume: 25
• Journal issue: 8
• Pages of publication: 2080
• a: 9.6135 ± 0.0007 Å
• b: 19.6956 ± 0.0017 Å
• c: 16.2506 ± 0.0012 Å
• α: 90°
• β: 95.3 ± 0.003°
• γ: 90°
• Cell volume: 3063.8 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0567
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No