Information card for entry 7240439

Structure parameters

• Formula: C15 H8 Fe N2 O2 S
• Calculated formula: C15 H8 Fe N2 O2 S
• SMILES: [Fe]1234(C#[O])(C#[O])(C#Cc5cccc6nsnc56)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Catalyzed M‒C coupling reactions in the synthesis of σ-(pyridylethynyl)dicarbonylcyclopentadienyliron complexes
• Authors of publication: Verpekin, Victor V.; Semeikin, Oleg V.; Vasiliev, Alexander D.; Kondrasenko, Alexander A.; Belousov, Yuri A.; Ustynyuk, Nikolai A.
• Journal of publication: RSC Advances
• Year of publication: 2020
• Journal volume: 10
• Journal issue: 29
• Pages of publication: 17014 - 17025
• a: 6.4302 ± 0.0005 Å
• b: 11.8451 ± 0.001 Å
• c: 17.9823 ± 0.0015 Å
• α: 90°
• β: 93.765 ± 0.002°
• γ: 90°
• Cell volume: 1366.69 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0496
• Weighted residual factors for significantly intense reflections: 0.0996
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No