Information card for entry 7027303

Structure parameters

• Formula: C42 H40 Fe3 O6 S2 W2
• Calculated formula: C42 H40 Fe3 O6 S2 W2
• SMILES: [W]123456789([Fe]%10%11%12([W]%13%14%15%16%17%18%19%20([Fe]%21%221%10([Fe]1%10%232%13([S]%12%14)(C#[O])(C4=O)[C]5%21=[C]1([C]%10(=[C]%16%22%23)c1ccccc1)c1ccccc1)([S]3%11)(C#[O])C%15=O)[c]1([c]%20([c]%19([c]%18([c]%171C)C)C)C)C)(C#[O])C#[O])[c]1([c]9([c]8([c]7([c]61C)C)C)C)C
• Title of publication: Tail-to-tail carbon‒carbon bond coupling of acetylides on chalcogen-bridged Fe/W mixed-metal clusters
• Authors of publication: Mathur, Pradeep; Ahmed, Moawia O.; Dash, Aswini K.; Walawalkar, Mrinalini G.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1999
• Journal issue: 11
• Pages of publication: 1795
• a: 18.4057 ± 0.0001 Å
• b: 12.6864 ± 0.001 Å
• c: 18.3183 ± 0.0001 Å
• α: 90°
• β: 107.477 ± 0.005°
• γ: 90°
• Cell volume: 4079.9 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0356
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No