Information card for entry 2233937

Structure parameters

• Chemical name: {μ-2-[4-(Benzothiazol-2-yl)benzyl]-2-azapropane-1,3-dithiolato- 1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'}bis[tricarbonyliron(I)]
• Formula: C22 H14 Fe2 N2 O6 S3
• Calculated formula: C22 H14 Fe2 N2 O6 S3
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)Cc1ccc(c2sc3c(n2)cccc3)cc1)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: {μ-2-[4-(Benzothiazol-2-yl)benzyl]-2-azapropane-1,3-dithiolato-1:2κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'}bis[tricarbonyliron(I)]
• Authors of publication: Gao, Shang; Duan, Qian; Jiang, Da-yong
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: m315
• a: 6.651 ± 0.003 Å
• b: 14.208 ± 0.007 Å
• c: 25.854 ± 0.012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2443 ± 2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0362
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0519
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes