Information card for entry 2217130

Structure parameters

• Chemical name: Octacarbonyl(5-methoxy-2,3-dihydro-1<i>H</i>-benzimidazol-2-yl)di-μ~3~- sulfido-diiron(I)iron(II)(2 Fe—Fe)
• Formula: C16 H8 Fe3 N2 O9 S2
• Calculated formula: C16 H8 Fe3 N2 O9 S2
• SMILES: [Fe]123([Fe]4([S]2[Fe]1([S]34)(C#[O])(C#[O])C#[O])(=C1NC2=C(N1)cc(OC)cc2)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Octacarbonyl(5-methoxy-2,3-dihydro-1<i>H</i>-benzimidazol-2-yl)di-μ~3~-sulfido-diiron(I)iron(II)(2 <i>Fe</i>—<i>Fe</i>)
• Authors of publication: Tingting Zhang; Mei Wang; Ping Li; Licheng Sun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 1
• Pages of publication: m217 - m217
• a: 9.0068 ± 0.0004 Å
• b: 11.4504 ± 0.0005 Å
• c: 12.5976 ± 0.0006 Å
• α: 112.332 ± 0.003°
• β: 108.728 ± 0.003°
• γ: 96.229 ± 0.003°
• Cell volume: 1098.03 ± 0.1 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.035
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes