Information card for entry 7009977

Structure parameters

• Formula: C24 H21 O8 P W2
• Calculated formula: C24 H21 O8 P W2
• SMILES: [W]123([P@]4([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[C@]1([C@@H](C)[C@]1([C@@]4(C(=C([C]21=[CH2]3)C)C)C)C)C)(C#[O])(C#C)(C#[O])C#[O].[W]123([P@@]4([W](C#[O])(C#[O])(C#[O])(C#[O])C#[O])[C@@]1([C@H](C)[C@@]1([C@]4(C(=C([C]21=[CH2]3)C)C)C)C)C)(C#[O])(C#C)(C#[O])C#[O]
• Title of publication: On the pathway of the η1‒η5 migration of a Cp* ligand
• Authors of publication: Schiffer, Michael; Scheer, Manfred
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2000
• Journal issue: 15
• Pages of publication: 2493
• a: 16.077 ± 0.003 Å
• b: 10.499 ± 0.002 Å
• c: 16.773 ± 0.003 Å
• α: 90°
• β: 114.44 ± 0.03°
• γ: 90°
• Cell volume: 2577.5 ± 1 ų
• Cell temperature: 200 ± 1 K
• Ambient diffraction temperature: 200 ± 1 K
• Number of distinct elements: 5
• 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: 0.0511
• Residual factor for significantly intense reflections: 0.0401
• Weighted residual factors for significantly intense reflections: 0.0924
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No