Information card for entry 7119548

Structure parameters

• Formula: C39 H62 O2 P2 S W
• Calculated formula: C39 H62 O2 P2 S W
• SMILES: [W]1([P](C2CCCCC2)(CC[P]1(C1CCCCC1)C1CCCCC1)C1CCCCC1)(Sc1ccccc1)(C#[O])(#CC(C)(C)C)C#[O]
• Title of publication: An anionic nucleophilic d(4) carbyne complex.
• Authors of publication: Hill, Anthony F.; Kong, Richard Y.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 12
• Pages of publication: 2032 - 2035
• a: 21.70419 ± 0.0002 Å
• b: 20.77394 ± 0.00016 Å
• c: 18.14956 ± 0.00016 Å
• α: 90°
• β: 106.336 ± 0.001°
• γ: 90°
• Cell volume: 7852.92 ± 0.12 ų
• Cell temperature: 150.01 ± 0.1 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0582
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No