Information card for entry 7009890

Structure parameters

• Chemical name: Tricarbonyl(benzothiazole-2-carbodithiomethylester)Fe(0)
• Formula: C12 H7 Fe N O3 S3
• Calculated formula: C12 H7 Fe N O3 S3
• SMILES: [Fe]1([S]=C(SC)c2sc3c([n]12)cccc3)(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and crystallographic characterization of thiazole-2-dithiocarboxylate methyl ester complexes of chromium, tungsten and iron carbonyls
• Authors of publication: Helgard G. Raubenheimer; Eugene K. Marais; Stephanie Cronje; Catharine Esterhuysen (neé Thompson); Gert J. Kruger
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2000
• Journal issue: 17
• Pages of publication: 3016 - 3021
• a: 9.312 ± 0.002 Å
• b: 7.317 ± 0.003 Å
• c: 10.741 ± 0.004 Å
• α: 90°
• β: 94.38 ± 0.02°
• γ: 90°
• Cell volume: 729.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.031
• Goodness-of-fit parameter for all reflections: 1.073
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No