Information card for entry 7109857

Structure parameters

• Formula: C21 H22 N O6 P W
• Calculated formula: C21 H22 N O6 P W
• SMILES: [C@@]12([C@@]3(C(=C([C@@]1(C)[P@]2(N([C@@H]3c1ccco1)C)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C)C)C)C.[C@]12([C@]3(C(=C([C@]1(C)[P@@]2(N([C@H]3c1ccco1)C)[W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])C)C)C)C
• 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: 8.86 ± 0.0004 Å
• b: 10.8854 ± 0.0005 Å
• c: 12.8306 ± 0.0005 Å
• α: 86.595 ± 0.002°
• β: 78.246 ± 0.002°
• γ: 66.29 ± 0.002°
• Cell volume: 1108.89 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0184
• Residual factor for significantly intense reflections: 0.0174
• Weighted residual factors for significantly intense reflections: 0.0404
• Weighted residual factors for all reflections included in the refinement: 0.041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No