Information card for entry 2234024

Structure parameters

• Chemical name: Bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato- κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'} bis[tricarbonyliron(I)](<i>Fe</i>—<i>Fe</i>)
• Formula: C34 H20 Fe2 N2 O6 S4
• Calculated formula: C34 H20 Fe2 N2 O6 S4
• SMILES: [Fe]12([Fe]([S]1Cc1ccc(cc1)c1sc3c(n1)cccc3)([S]2Cc1ccc(cc1)c1sc2c(n1)cccc2)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Bis{μ-[4-(1,3-benzothiazol-2-yl)phenyl]methanethiolato-κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'}bis[tricarbonyliron(I)](<i>Fe</i>—<i>Fe</i>)
• Authors of publication: Gao, Shang; Jiang, Da-yong; Liang, Qing-cheng; Duan, Qian
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: m330
• a: 12.8288 ± 0.0014 Å
• b: 16.8812 ± 0.0017 Å
• c: 31.089 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6732.8 ± 1.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0828
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes