Information card for entry 4034599

Structure parameters

• Formula: C37.5 H29 Cl Fe N2 O2 S Se
• Calculated formula: C37.5 H28.5 Cl Fe N2 O2 S Se
• SMILES: [Se]([c]12[c]3([Fe]4567891([c]3(Sc1ccccc1OC)[cH]4[cH]25)[cH]1[cH]6[cH]9[cH]8[cH]71)C(=O)Nc1c2ncccc2ccc1)c1c2c(cccc2)ccc1.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: 10.1429 ± 0.0005 Å
• b: 11.3255 ± 0.0006 Å
• c: 28.5157 ± 0.0015 Å
• α: 101.224 ± 0.002°
• β: 94.472 ± 0.002°
• γ: 94.362 ± 0.002°
• Cell volume: 3189.3 ± 0.3 ų
• Cell temperature: 140 ± 2 K
• Ambient diffraction temperature: 140 ± 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: 0.0988
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1026
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No