Information card for entry 7012546

Structure parameters

• Common name: (1,2,3,4,5-pentamethyl cyclopentadienyl)(tricarbonyl)tungsten(buta-1,3-diynyl)
• Formula: C17 H16 O3 W
• Calculated formula: C17 H16 O3 W
• SMILES: C(#CC#C)[W]1234([c]5([c]2([c]1([c]3([c]45C)C)C)C)C)(C#[O])(C#[O])C#[O]
• 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: 19.1104 ± 0.0005 Å
• b: 10.804 ± 0.0003 Å
• c: 7.4292 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1533.9 ± 0.07 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0227
• Weighted residual factors for significantly intense reflections: 0.0427
• Weighted residual factors for all reflections included in the refinement: 0.0446
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No