Information card for entry 7119240

Structure parameters

• Formula: C42 H49 B2 N12 O4 P W2
• Calculated formula: C42 H49 B2 N12 O4 P W2
• SMILES: [W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(#CP(C#[W]12([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(C#[O])C#[O])c1ccccc1)(C#[O])C#[O]
• Title of publication: Rearrangement of bis(alkylidynyl)phosphines to phospha-acyls.
• Authors of publication: Colebatch, Annie L.; Han, Yong-Shen; Hill, Anthony F.; Sharma, Manab; Shang, Rong; Ward, Jas S.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 11
• Pages of publication: 1832 - 1835
• a: 10.5139 ± 0.0004 Å
• b: 21.4625 ± 0.0009 Å
• c: 24.213 ± 0.0009 Å
• α: 66.375 ± 0.004°
• β: 88.74 ± 0.003°
• γ: 84.806 ± 0.003°
• Cell volume: 4984.7 ± 0.4 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0896
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1166
• Weighted residual factors for all reflections included in the refinement: 0.1275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No