Information card for entry 4073344

Structure parameters

• Formula: C38 H53 Cl2 O3 Ta
• Calculated formula: C38 H53 Cl2 O3 Ta
• SMILES: [Ta]12(Cl)(Cl)(Oc3c(cc(cc3c3c2c(ccc3)c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O](CC)CC
• Title of publication: Cyclometalated Tantalum Diphenolate Pincer Complexes: Intramolecular C−H/M−CH3σ-Bond Metathesis May Be Faster than O−H/M−CH3Protonolysis
• Authors of publication: Agapie, Theodor; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 12
• Pages of publication: 2957
• a: 15.0003 ± 0.0003 Å
• b: 15.1231 ± 0.0003 Å
• c: 16.56 ± 0.0004 Å
• α: 95.732 ± 0.001°
• β: 97.048 ± 0.001°
• γ: 91.998 ± 0.001°
• Cell volume: 3705.4 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0826
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0748
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No