Information card for entry 4034600

Structure parameters

• Formula: C27 H20 Br Cl3 Fe N2 O S
• Calculated formula: C27 H20 Br Cl3 Fe N2 O S
• SMILES: Brc1c(S[c]23[Fe]456789%10([c]2(C(=O)Nc2c%11ncccc%11ccc2)[cH]4[cH]5[cH]3%10)[cH]2[cH]6[cH]7[cH]8[cH]92)cccc1.ClC(Cl)Cl
• 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: 7.2892 ± 0.0014 Å
• b: 10.772 ± 0.002 Å
• c: 16.748 ± 0.004 Å
• α: 90.548 ± 0.01°
• β: 94.001 ± 0.011°
• γ: 100.253 ± 0.01°
• Cell volume: 1290.6 ± 0.5 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: 0.1188
• Residual factor for significantly intense reflections: 0.0581
• Weighted residual factors for significantly intense reflections: 0.1336
• Weighted residual factors for all reflections included in the refinement: 0.164
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No