Information card for entry 2209078

Structure parameters

• Chemical name: [μ~2~-η^5^,η^5^-1,1'-(propane-1,3-diyldicarbonyl)dicyclopentadienyl]- μ~3~-thio-heptacarbonylirondimolybdenum(2 Fe—Mo, Mo—Mo)
• Formula: C22 H14 Fe Mo2 O9 S
• Calculated formula: C22 H14 Fe Mo2 O9 S
• SMILES: [Mo]1234567([Mo]89%10%11%12([Fe]1(C#[O])(C#[O])(C#[O])[S]7%12)([c]1([cH]8[cH]9[cH]%10[cH]%111)C(=O)CCCC(=O)[c]15[cH]4[cH]3[cH]2[cH]61)(C#[O])C#[O])(C#[O])C#[O]
• Title of publication: A novel organometallic macrocycle containing a tetrahedral Mo~2~Fe(μ~3~-S) cluster core
• Authors of publication: Guo, Dian-Shun; Gao, Yong-Hong; Zhang, Xiao-Ling; Ma, Jian-Ping
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 6
• Pages of publication: m1285 - m1286
• a: 10.123 ± 0.002 Å
• b: 18.835 ± 0.004 Å
• c: 12.326 ± 0.002 Å
• α: 90°
• β: 105.255 ± 0.002°
• γ: 90°
• Cell volume: 2267.3 ± 0.8 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: 0.0225
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0497
• Weighted residual factors for all reflections included in the refinement: 0.051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes