Information card for entry 4078113

Structure parameters

• Formula: C31 H16 O9 W3
• Calculated formula: C31 H16 O9 W3
• SMILES: [W]1234(C#[O])(C#[O])(C#[O])[c]56[cH]1[cH]2[cH]3[c]45[c]12[W]345(C#[O])(C#[O])(C#[O])[cH]1[cH]3[cH]4[c]25[c]12[W]345(C#[O])(C#[O])(C#[O])([cH]1[cH]3[cH]4[c]625)Cc1ccccc1
• Title of publication: Trindenyl Trimolybdenum and Tritungsten Complexes: Crystal Structure of (trindenyl)[(OC)3W‒W(CO)3]W(CO)3Bn
• Authors of publication: Lynch, Thomas J.; Carroll, James M.; Helvenston, Merritt C.; Tisch, Theodore L.; Rheingold, Arnold L.; Staley, Donna L.; Mahmoudkhani, Amir
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 8
• Pages of publication: 3300
• a: 29.188 ± 0.008 Å
• b: 10.387 ± 0.003 Å
• c: 9.599 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2910.2 ± 1.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n 21 a
• Hall space group symbol: P -2ac -2n
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.1132
• Weighted residual factors for all reflections included in the refinement: 0.1132
• Goodness-of-fit parameter for all reflections included in the refinement: 0.742
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No