Information card for entry 1540026

Structure parameters

• Formula: C35 H23 N2 O6 P W
• Calculated formula: C35 H23 N2 O6 P W
• SMILES: [W]([P]1(OC(=c2n1cccc2)c1ncccc1)C(c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Rearrangement and deoxygenation of 3,3-bis(2-pyridyl)oxaphosphirane complexes.
• Authors of publication: Klein, Melina; Schnakenburg, Gregor; Espinosa Ferao, Arturo; Streubel, Rainer
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 5
• Pages of publication: 2085 - 2094
• a: 8.8558 ± 0.0002 Å
• b: 19.929 ± 0.0004 Å
• c: 19.9303 ± 0.0004 Å
• α: 61.0439 ± 0.0008°
• β: 87.8491 ± 0.0008°
• γ: 84.3858 ± 0.0011°
• Cell volume: 3062.77 ± 0.11 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123.15 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: 0.0793
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0771
• Weighted residual factors for all reflections included in the refinement: 0.0865
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No