Information card for entry 7012547

Structure parameters

• Common name: bis((1,2,3,4,5-pentamethyl cyclopentadienyl)(tricarbonyl)tungsten) buta-1,3-diyn-1,4-diyl
• Formula: C32 H34 Cl4 O6 W2
• Calculated formula: C32 H34 Cl4 O6 W2
• SMILES: C(#CC#C[W]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C#[O])(C#[O])C#[O])[W]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(C#[O])(C#[O])C#[O].C(Cl)Cl.C(Cl)Cl
• Title of publication: Synthesis and structure of a series of tungsten(ii) and tungsten(vi) diynyl and diyndiyl complexes
• Authors of publication: Roberts, Rachel L.; Puschmann, Horst; Howard, Judith A. K.; Yamamoto, John H.; Carty, Arthur J.; Low, Paul J.
• Journal of publication: Dalton Transactions
• Year of publication: 2003
• Journal issue: 6
• Pages of publication: 1099
• a: 6.6947 ± 0.0007 Å
• b: 11.4966 ± 0.0011 Å
• c: 11.6466 ± 0.0011 Å
• α: 88.999 ± 0.002°
• β: 84.614 ± 0.002°
• γ: 84.981 ± 0.002°
• Cell volume: 888.98 ± 0.15 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0398
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.199
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No