Information card for entry 1560229

Structure parameters

• Formula: C38 H52 Mo O6 P2
• Calculated formula: C38 H52 Mo O6 P2
• SMILES: [Mo]1([P](c2c(C3=C1c1ccccc1[P+]3(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C)(C#[O])(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: 10.8424 ± 0.0003 Å
• b: 15.9246 ± 0.0005 Å
• c: 22.3877 ± 0.0005 Å
• α: 90°
• β: 101.63 ± 0.003°
• γ: 90°
• Cell volume: 3786.12 ± 0.18 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.109
• Residual factor for significantly intense reflections: 0.0715
• Weighted residual factors for significantly intense reflections: 0.1633
• Weighted residual factors for all reflections included in the refinement: 0.1833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• 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