Information card for entry 7119239

Structure parameters

• Formula: C38 H48 B2 Cl5 N12 O4 P W2
• Calculated formula: C38 H48 B2 Cl5 N12 O4 P W2
• SMILES: [BH]12n3[n]([W]4([n]5n1c(cc5C)C)([n]1n2c(cc1C)C)([P](Cl)=C4C#[W]12([n]4n([BH](n5[n]1c(cc5C)C)n1[n]2c(cc1C)C)c(cc4C)C)(C#[O])C#[O])(C#[O])C#[O])c(cc3C)C.ClCCl.ClCCl
• 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: 22.1833 ± 0.0006 Å
• b: 10.5501 ± 0.0003 Å
• c: 23.194 ± 0.0004 Å
• α: 90°
• β: 114.455 ± 0.0014°
• γ: 90°
• Cell volume: 4941.2 ± 0.2 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 8
• 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: 0.115
• Residual factor for significantly intense reflections: 0.0964
• Weighted residual factors for all reflections: 0.2416
• Weighted residual factors for significantly intense reflections: 0.2367
• Weighted residual factors for all reflections included in the refinement: 0.2416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0583
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No