Information card for entry 2233941

Structure parameters

• Chemical name: {μ-2-[4-(1,3-Benzothiazol-2-yl)phenyl]-2-azapropane-1,3-dithiolato- κ^4^<i>S</i>,<i>S</i>':<i>S</i>,<i>S</i>'}bis[tricarbonyliron(I)]
• Formula: C21 H12 Fe2 N2 O6 S3
• Calculated formula: C21 H12 Fe2 N2 O6 S3
• SMILES: [Fe]12([Fe]3([S]1CN(c1ccc(c4sc5ccccc5n4)cc1)C[S]23)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: {μ-2-[4-(1,3-Benzothiazol-2-yl)phenyl]-2-azapropane-1,3-dithiolato-κ^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: m248
• a: 13.8606 ± 0.0012 Å
• b: 7.69 ± 0.0007 Å
• c: 21.5052 ± 0.0019 Å
• α: 90°
• β: 92.447 ± 0.001°
• γ: 90°
• Cell volume: 2290.1 ± 0.4 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0259
• Residual factor for significantly intense reflections: 0.0231
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes