Information card for entry 1560228

Structure parameters

• Formula: C33 H42 Mo N2 O3 P2
• Calculated formula: C33 H42 Mo N2 O3 P2
• SMILES: [Mo]1([P](c2c(C3=C1c1ccccc1[P+]3(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)([N]#CC)(C#[O])(C#[O])C#[O].N#CC
• 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: 10.771 ± 0.004 Å
• b: 18.08 ± 0.007 Å
• c: 16.992 ± 0.007 Å
• α: 90°
• β: 97.838 ± 0.01°
• γ: 90°
• Cell volume: 3278 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 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: 0.0431
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0803
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• 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