Information card for entry 7011060

Structure parameters

• Formula: C21 H10 Fe2 O8 W
• Calculated formula: C21 H10 Fe2 O8 W
• SMILES: [W]123456([Fe]78([Fe]91([C]27=[C]89c1ccccc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])([cH]1[cH]6[cH]5[cH]4[cH]31)(C#[O])C#[O]
• Title of publication: Synthesis, structure and mechanism of formation of chalcogen-stabilised mixed-metal clusters featuring acetylide bridging and acetylide coupling
• Authors of publication: Pradeep Mathur; Moawia O. Ahmed; John H. Kaldis; Michael J. McGlinchey
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 4
• Pages of publication: 619 - 629
• a: 8.0835 ± 0.0002 Å
• b: 14.3002 ± 0.0002 Å
• c: 37.4493 ± 0.0003 Å
• α: 90°
• β: 92.213 ± 0.001°
• γ: 90°
• Cell volume: 4325.75 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for all reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.0537
• Goodness-of-fit parameter for all reflections: 1.017
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No