Information card for entry 4084184

Structure parameters

• Formula: C97 H97 Cl O2 P Ta
• Calculated formula: C97 H97 Cl O2 P Ta
• SMILES: [Ta](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[P+](c1ccccc1)(c1ccccc1)c1ccccc1)=C.CCCCC
• 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: 18.9466 ± 0.0008 Å
• b: 21.6378 ± 0.001 Å
• c: 19.8521 ± 0.0009 Å
• α: 90°
• β: 95.998 ± 0.001°
• γ: 90°
• Cell volume: 8094.1 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.1086
• Residual factor for significantly intense reflections: 0.051
• Weighted residual factors for all reflections: 0.1094
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0032
• Diffraction radiation wavelength: 0.41328 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No