Information card for entry 1547800

Structure parameters

• Formula: C27 H23 Cl Fe N2
• Calculated formula: C27 H23 Cl Fe N2
• SMILES: [Fe]12345678([c]9([cH]7[cH]5[cH]6[cH]19)[C@@H](c1c(n[nH]c1C)c1ccc(Cl)cc1)c1ccccc1)[cH]1[cH]2[cH]3[cH]8[cH]41
• Title of publication: Activation and Substitution of 1-Ferrocenylalkylamines with Allenones: Application to Three-Component Synthesis of 4-(1-Ferrocenylalkyl)pyrazoles.
• Authors of publication: Chen, Zhixiong; Han, Lu; Tian, Shi-Kai
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 21
• Pages of publication: 5852 - 5855
• a: 7.3285 ± 0.0002 Å
• b: 9.4849 ± 0.0002 Å
• c: 40.0645 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2784.89 ± 0.11 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0855
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1946
• Weighted residual factors for all reflections included in the refinement: 0.209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No