Information card for entry 7119242

Structure parameters

• Formula: C48 H55 B2 N12 O4 P W2
• Calculated formula: C48 H55 B2 N12 O4 P W2
• SMILES: [W]123([P](=C3C#[W]34([n]5n(c(cc5C)C)[BH](n5[n]3c(C)cc5C)n3[n]4c(C)cc3C)(C#[O])C#[O])c3ccccc3)([n]3n(c(cc3C)C)[BH](n3[n]1c(C)cc3C)n1[n]2c(C)cc1C)(C#[O])C#[O].c1ccccc1
• 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: 24.8643 ± 0.0005 Å
• b: 10.74 ± 0.0002 Å
• c: 19.29 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5151.25 ± 0.18 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0678
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.0735
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No