Information card for entry 4084183

Structure parameters

• Formula: C73 H69 Cl2 O2 Ta
• Calculated formula: C73 H69 Cl2 O2 Ta
• SMILES: [Ta](Cl)(Cl)(Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)(Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)C
• Title of publication: A Tantalum Methylidene Complex Supported by a Robust and Sterically Encumbering Aryloxide Ligand
• Authors of publication: Searles, Keith; Pinter, Balazs; Chen, Chun-Hsing; Mindiola, Daniel J.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 16
• Pages of publication: 4192
• a: 13.675 ± 0.0006 Å
• b: 14.8898 ± 0.0007 Å
• c: 15.4591 ± 0.0007 Å
• α: 86.195 ± 0.002°
• β: 72.982 ± 0.002°
• γ: 81.442 ± 0.002°
• Cell volume: 2975.5 ± 0.2 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0258
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for all reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.0471
• Weighted residual factors for all reflections included in the refinement: 0.0483
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9949
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No