Information card for entry 4081282

Structure parameters

• Formula: C40 H47 N2 O4 P W2
• Calculated formula: C40 H47 N2 O4 P W2
• SMILES: [W]1234567([W]89%10%11%12([P]1(C1CCCCC1)C1CCCCC1)([N](/C2=N/c1ccc(OC)cc1)(C38)c1ccc(OC)cc1)(C#[O])[cH]1[cH]%12[cH]%11[cH]%10[cH]91)(C#[O])[cH]1[cH]4[cH]5[cH]6[cH]71
• Title of publication: Insertion, Rearrangement, and Coupling Processes in the Reactions of the Unsaturated Hydride Complex [W2(η5-C5H5)2(H)(μ-PCy2)(CO)2] with Isocyanides
• Authors of publication: Alvarez, M. Angeles; García, M. Esther; García-Vivó, Daniel; Ruiz, Miguel A.; Vega, M. Fernanda
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4543
• a: 10.9476 ± 0.0003 Å
• b: 12.7269 ± 0.0003 Å
• c: 27.6319 ± 0.0006 Å
• α: 90°
• β: 90.457 ± 0.002°
• γ: 90°
• Cell volume: 3849.8 ± 0.16 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 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: 0.0308
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No