Information card for entry 1560230

Structure parameters

• Formula: C35 H48 Mo O4.5 P2
• Calculated formula: C35 H48 Mo O4.5 P2
• SMILES: [Mo]123([P](c4ccccc4[C]2#[C]3c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)(C#[O])(C#[O])C#[O].O1CCCC1.O1CCCC1
• 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: 32.514 ± 0.0004 Å
• b: 11.57882 ± 0.00009 Å
• c: 39.5477 ± 0.0004 Å
• α: 90°
• β: 113.917 ± 0.0013°
• γ: 90°
• Cell volume: 13610.2 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Diffraction radiation X-ray symbol: K-L~2,3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No