Information card for entry 4073004

Structure parameters

• Formula: C16 H24 I2 Si Zr
• Calculated formula: C16 H24 I2 Si Zr
• SMILES: [Zr]12345678(I)(I)([CH]9=[CH]1C2([Si](C)(C)C)[CH]3=[CH]4C9(C)C)[cH]1[cH]8[cH]7[cH]6[cH]51
• Title of publication: Silyl Substitution Effects on Metal−Pentadienyl Bonding: Synthesis, Structure, Photoelectron Spectroscopy, and Electronic Structure of a High-Valent Half-Open Zirconocene
• Authors of publication: Rajapakshe, Asha; Basta, Rehan; Arif, Atta M.; Ernst, Richard D.; Lichtenberger, Dennis L.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 11
• Pages of publication: 2867
• a: 34.791 ± 0.0013 Å
• b: 8.2349 ± 0.0003 Å
• c: 13.8927 ± 0.0005 Å
• α: 90°
• β: 94.727 ± 0.002°
• γ: 90°
• Cell volume: 3966.7 ± 0.3 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0312
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0626
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No