Information card for entry 7052707

Structure parameters

• Formula: C22 H16 O10 P2 S W2
• Calculated formula: C22 H16 O10 P2 S W2
• SMILES: [W](C#[O])(C#[O])(C#[O])(C#[O])(C#[O])[P]12[C@@H]3[C@H]4C(=C([C@@H]([C@H]1C(=C3C)C)[P]4([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])S2)C)C
• Title of publication: Intramolecular [4+2] versus [2+2] cycloadditions in P‒X‒P-linked biphospholes (X = O, S)
• Authors of publication: Duffy, Matthew P.; Lin, Yuhan; Ting, Liow Yu; Mathey, François
• Journal of publication: New Journal of Chemistry
• Year of publication: 2011
• Journal volume: 35
• Journal issue: 10
• Pages of publication: 2001
• a: 8.3454 ± 0.0001 Å
• b: 9.5569 ± 0.0001 Å
• c: 17.296 ± 0.0002 Å
• α: 97.99°
• β: 98.728 ± 0.001°
• γ: 98.47°
• Cell volume: 1330.12 ± 0.03 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0209
• Weighted residual factors for significantly intense reflections: 0.0472
• Weighted residual factors for all reflections included in the refinement: 0.0488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No