Information card for entry 4084182

Structure parameters

• Formula: C75 H75 O2 Ta
• Calculated formula: C75 H75 O2 Ta
• SMILES: [Ta](C)(C)(C)(Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1)Oc1c(cc(cc1C(c1ccccc1)c1ccccc1)C(C)(C)C)C(c1ccccc1)c1ccccc1
• 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: 18.0358 ± 0.0015 Å
• b: 16.2791 ± 0.0014 Å
• c: 21.4861 ± 0.0018 Å
• α: 90°
• β: 104.902 ± 0.004°
• γ: 90°
• Cell volume: 6096.3 ± 0.9 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0287
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for all reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0585
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9895
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No