Information card for entry 7109858

Structure parameters

• Formula: C29 H28 N O6 P W
• Calculated formula: C29 H28 N O6 P W
• SMILES: [C@]12([C@H]3[C@]4(C(=C([C@@]1([C@]4([C@H](c1ccco1)N(C)[P@@]23[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C)C)C)C)C)c1ccccc1.[C@@]12([C@@H]3[C@@]4(C(=C([C@]1([C@@]4([C@@H](c1ccco1)N(C)[P@]23[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C)C)C)C)C)c1ccccc1
• Title of publication: The azaphosphiridine to terminal phosphinidene complex rearrangement ‒ looking for non-covalent interactions of a highly reactive species
• Authors of publication: Jose Manuel Villalba Franco; Arturo Espinosa Ferao; Gregor Schnakenburg; Rainer Streubel
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 9648
• a: 9.3293 ± 0.0001 Å
• b: 18.8398 ± 0.0003 Å
• c: 16.1143 ± 0.0002 Å
• α: 90°
• β: 101.867 ± 0.0008°
• γ: 90°
• Cell volume: 2771.75 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0302
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.086
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No