Information card for entry 7012549

Structure parameters

• Common name: (1,2,3,4,5-pentamethyl cyclopentadienyl)(dioxo)tungsten(buta- 1,3-diynyl)
• Formula: C14 H16 O2 W
• Calculated formula: C14 H16 O2 W
• SMILES: [W]1234(=O)(=O)(C#CC#C)[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: 12.5473 ± 0.0011 Å
• b: 12.6869 ± 0.0011 Å
• c: 17.0809 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2719 ± 0.4 ų
• Cell temperature: 393 ± 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: 0.0273
• Residual factor for significantly intense reflections: 0.0212
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No