Information card for entry 1560221

Structure parameters

• Formula: C33 H43 Cl5 N P2 Ta
• Calculated formula: C33 H43 Cl5 N P2 Ta
• SMILES: [Ta]1(Cl)(Cl)(Cl)([P](c2c(C3[P+](c4c(C1=3)cccc4)(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)=Nc1ccccc1.ClCCl
• Title of publication: A 2,2′-diphosphinotolane as a versatile precursor for the synthesis of P-ylidic mesoionic carbenes via reversible C‒P bond formation
• Authors of publication: Wagner, Hannah K.; Wadepohl, Hubert; Ballmann, Joachim
• Journal of publication: Chemical Science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 10
• Pages of publication: 3693 - 3701
• a: 20.20265 ± 0.0001 Å
• b: 16.84883 ± 0.00009 Å
• c: 20.7566 ± 0.00009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7065.36 ± 0.06 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0231
• Residual factor for significantly intense reflections: 0.0196
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No