Information card for entry 7224190

Structure parameters

• Chemical name: CpFe(CO)2NCS
• Formula: C8 H5 Fe N O2 S
• Calculated formula: C8 H5 Fe N O2 S
• SMILES: [cH]12[cH]3[cH]4[Fe]513([cH]2[cH]45)(C#[O])(C#[O])N=C=S
• Title of publication: Cyclopentadienyl iron dicarbonyl (CpFe(CO)2) derivatives as apoptosis-inducing agents
• Authors of publication: Poh, Hwa Tiong; Ho, Chi Lui Paul; Fan, Wai Yip
• Journal of publication: RSC Adv.
• Year of publication: 2016
• a: 6.324 ± 0.001 Å
• b: 8.9082 ± 0.0014 Å
• c: 7.8468 ± 0.0012 Å
• α: 90°
• β: 91.684 ± 0.004°
• γ: 90°
• Cell volume: 441.86 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0405
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.236
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No