Information card for entry 7055978

Structure parameters

• Formula: C16 H24 Cl6 Fe2 N4 O2
• Calculated formula: C16 H24 Cl6 Fe2 N4 O2
• SMILES: Cc1c(c(C)n2[C@@H](CC)[O]3[Fe](Cl)(Cl)([n]12)[O]1[C@H](CC)n2c(c(c(C)[n]2[Fe]31(Cl)Cl)Cl)C)Cl.Cc1c(c(C)n2[C@H](CC)[O]3[Fe](Cl)(Cl)([n]12)[O]1[C@@H](CC)n2c(c(c(C)[n]2[Fe]31(Cl)Cl)Cl)C)Cl
• Title of publication: Synthesis of pyrazole (hemi)aminals via the cleavage of saturated aliphatic ether C‒O bonds in the presence of ferric halides
• Authors of publication: Govor, Evgen V.; Sanakis, Yiannis; Raptis, Raphael G.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 6
• Pages of publication: 2220
• a: 8.5983 ± 0.0015 Å
• b: 20.475 ± 0.004 Å
• c: 14.989 ± 0.003 Å
• α: 90°
• β: 100.778 ± 0.002°
• γ: 90°
• Cell volume: 2592.3 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0725
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No