Information card for entry 4081332

Structure parameters

• Formula: C42 H38 B F4 N O P2 W2
• Calculated formula: C42 H38 B F4 N O P2 W2
• SMILES: [WH]12345([P](c6ccccc6)(c6ccccc6)[W]6789([P]1(c1ccccc1)c1ccccc1)(=Nc1ccc(cc1)C)[cH]1[cH]7[cH]8[cH]9[cH]61)(C#[O])[cH]1[cH]2[cH]5[cH]4[cH]31.[B](F)(F)(F)[F-]
• Title of publication: Hydrogen Atom Transfer Reactions of the Unsaturated Hydroxycarbyne Complex [W2Cp2(μ-COH)(μ-PPh2)2]BF4
• Authors of publication: Cimadevilla, Fernanda; García, M. Esther; García-Vivó, Daniel; Ruiz, Miguel A.; Graiff, Claudia; Tiripicchio, Antonio
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 16
• Pages of publication: 4624
• a: 10.662 ± 0.003 Å
• b: 20.723 ± 0.005 Å
• c: 17.943 ± 0.004 Å
• α: 90°
• β: 96.29 ± 0.05°
• γ: 90°
• Cell volume: 3940.6 ± 1.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0886
• Goodness-of-fit parameter for all reflections included in the refinement: 0.91
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No