Information card for entry 7012550

Structure parameters

• Common name: bis((1,2,3,4,5-pentamethyl cyclopentadienyl)(dioxo)tungsten) buta-1,3-diyn-1,4-diyl
• Formula: C24 H30 O4 W2
• Calculated formula: C24 H30 O4 W2
• SMILES: C(#CC#C[W]1234(=O)(=O)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C)[W]1234(=O)(=O)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• 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: 12.6091 ± 0.0005 Å
• b: 12.1041 ± 0.0004 Å
• c: 15.4689 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2360.89 ± 0.15 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.032
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No