Information card for entry 7055979

Structure parameters

• Formula: C14 H20 Cl4 Fe2 I2 N4 O2
• Calculated formula: C14 H20 Cl4 Fe2 I2 N4 O2
• SMILES: [n]12n(c(c(c2C)I)C)[C@H]([O]2[Fe]1(Cl)([O]1[C@H](C)n3c(c(c(C)[n]3[Fe]21(Cl)Cl)I)C)Cl)C.[n]12n(c(c(c2C)I)C)[C@@H]([O]2[Fe]1(Cl)([O]1[C@@H](C)n3c(c(c(C)[n]3[Fe]21(Cl)Cl)I)C)Cl)C
• 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: 8.595 ± 0.0006 Å
• b: 9.6865 ± 0.0007 Å
• c: 15.7769 ± 0.0011 Å
• α: 90°
• β: 99.35 ± 0.001°
• γ: 90°
• Cell volume: 1296.06 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No