Information card for entry 7116589

Structure parameters

• Formula: C22 H31 N2 O6 P W
• Calculated formula: C22 H31 N2 O6 P W
• SMILES: [W](P(=O)(=C(NC(C)C)NC(C)C)C1(C(=C(C(=C1C)C)C)C)C)(C#[O])(C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Going for strain: synthesis of the first 3-imino-azaphosphiridine complexes and their conversion into oxaphosphirane complex valence isomers
• Authors of publication: Jose Manuel Villalba Franco; Takahiro Sasamori; Gregor Schnakenburg; Arturo Espinosa Ferao; Rainer Streubel
• Journal of publication: Chem.Commun.
• Year of publication: 2015
• Journal volume: 51
• Pages of publication: 3878
• a: 9.5748 ± 0.0005 Å
• b: 27.7242 ± 0.0013 Å
• c: 10.5851 ± 0.0005 Å
• α: 90°
• β: 115.34 ± 0.001°
• γ: 90°
• Cell volume: 2539.5 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0248
• Residual factor for significantly intense reflections: 0.0205
• Weighted residual factors for significantly intense reflections: 0.0462
• Weighted residual factors for all reflections included in the refinement: 0.0476
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No