Information card for entry 7134842

Structure parameters

• Formula: C21 H19 Fe N S2
• Calculated formula: C21 H19 Fe N S2
• Title of publication: Synthesis of ferrocenyl/phenyl isothiazole-3-thione and isoselenazole-3-selenone as new heterocycles.
• Authors of publication: Sharma, Deepak; Tomar, Vijesh; Joshi, Raj K.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2025
• Journal volume: 61
• Journal issue: 73
• Pages of publication: 13964 - 13967
• a: 13.9164 ± 0.0003 Å
• b: 6.0808 ± 0.0001 Å
• c: 22.0969 ± 0.0005 Å
• α: 90°
• β: 104.013 ± 0.001°
• γ: 90°
• Cell volume: 1814.26 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0286
• Residual factor for significantly intense reflections: 0.0269
• Weighted residual factors for significantly intense reflections: 0.0717
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No