Information card for entry 7008203

Structure parameters

• Formula: C43 H66 Fe3 O7 P2 S2
• Calculated formula: C43 H66 Fe3 O7 P2 S2
• SMILES: [Fe]12([Fe]34([Fe]([S]13)([S]24)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C#[O])C#[O])(C#[O])(C#[O])C#[O])([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(C#[O])C#[O]
• Title of publication: Synthesis and structure of the organometallic MFe2(mu3-S)2 clusters (M = Mo or Fe).
• Authors of publication: Han, Jaehong; Coucouvanis, Dimitri
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2005
• Journal issue: 7
• Pages of publication: 1234 - 1240
• a: 19.1736 ± 0.0001 Å
• b: 11.19 ± 0.0001 Å
• c: 21.8237 ± 0.0001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4682.33 ± 0.05 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 0.954
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No