Information card for entry 7224191

Structure parameters

• Chemical name: CpFe(CO)2SCN
• Formula: C8 H5 Fe N O2 S
• Calculated formula: C8 H5 Fe N O2 S
• SMILES: [Fe]1234(SC#N)([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O]
• 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: 6.798 ± 0.004 Å
• b: 7.024 ± 0.004 Å
• c: 10.813 ± 0.006 Å
• α: 93.169 ± 0.007°
• β: 95.036 ± 0.007°
• γ: 118.514 ± 0.007°
• Cell volume: 449.1 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0533
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.1469
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No