Information card for entry 7012548

Structure parameters

• Common name: (1,2,3,4,5-pentamethyl cyclopentadienyl)(oxo- peroxo)tungsten(buta-1,3-diynyl)
• Formula: C14 H16 O3 W
• Calculated formula: C14 H16 O3 W
• SMILES: [W]12345(=O)(OO1)(C#CC#C)[c]1([c]2([c]3([c]4([c]51C)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: 7.779 ± 0.0003 Å
• b: 13.8399 ± 0.0005 Å
• c: 12.735 ± 0.0005 Å
• α: 90°
• β: 98.2 ± 0.001°
• γ: 90°
• Cell volume: 1357.04 ± 0.09 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0277
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0493
• Weighted residual factors for all reflections included in the refinement: 0.0506
• Goodness-of-fit parameter for all reflections included in the refinement: 1.146
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No