Information card for entry 7011059

Structure parameters

• Formula: C33 H22 Fe3 O7 Se2 W2
• Calculated formula: C33 H22 Fe3 O7 Se2 W2
• SMILES: [W]123456789([W]%10%11%12%13%14%15%16%17([Fe]%18%19%202([Fe]1([Se]3%11)([C]5%18Cc1ccccc1)(C#[O])(C#[O])C#[O])([Fe]1%10([C]%13%19=[C]%201c1ccccc1)(C#[O])(C#[O])C#[O])([Se]4%12)C#[O])[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 10.7612 ± 0.0002 Å
• b: 17.0519 ± 0.0003 Å
• c: 18.832 Å
• α: 90°
• β: 92.73°
• γ: 90°
• Cell volume: 3451.73 ± 0.09 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.0638
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for all reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.0727
• Goodness-of-fit parameter for all reflections: 0.997
• Goodness-of-fit parameter for significantly intense reflections: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No