Information card for entry 7119241

Structure parameters

• Formula: C48 H61 B2 N12 O4 P W2
• Calculated formula: C48 H61 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].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: 24.2055 ± 0.0003 Å
• b: 10.4092 ± 0.0001 Å
• c: 25.5107 ± 0.0003 Å
• α: 90°
• β: 105.984 ± 0.0006°
• γ: 90°
• Cell volume: 6179.17 ± 0.12 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 7
• 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: 0.0584
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for all reflections: 0.0999
• Weighted residual factors for significantly intense reflections: 0.0827
• Weighted residual factors for all reflections included in the refinement: 0.0999
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9504
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No