Information card for entry 4034601

Structure parameters

• Formula: C34 H25 Cl2 Fe N2 O2 S Se
• Calculated formula: C34 H25 Cl2 Fe N2 O2 S Se
• SMILES: [Se]([c]12[c]3([Fe]4567891([cH]([cH]25)[c]34Sc1c(OC)cccc1)[cH]1[cH]9[cH]8[cH]7[cH]61)C(=O)Nc1cccc2c1nccc2)c1ccccc1.ClCCl
• Title of publication: Copper-Mediated Selective Mono- and Sequential Organochalcogenation of C-H Bonds: Synthesis of Hybrid Unsymmetrical Aryl Ferrocene Chalcogenides.
• Authors of publication: Sattar, Moh; Patidar, Krishna; Thorat, Raviraj Ananda; Kumar, Sangit
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 11
• Pages of publication: 6669 - 6678
• a: 10.2382 ± 0.0007 Å
• b: 10.5403 ± 0.0006 Å
• c: 14.96 ± 0.0009 Å
• α: 101.312 ± 0.003°
• β: 96.876 ± 0.003°
• γ: 101.715 ± 0.003°
• Cell volume: 1528.5 ± 0.17 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.1016
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No