Information card for entry 7055980

Structure parameters

• Formula: C14 H20 Br6 Fe2 N4 O2
• Calculated formula: C14 H20 Br6 Fe2 N4 O2
• SMILES: [C@@H]1(C)n2[n]([Fe]3([O]1[Fe]1([n]4c(C)c(c(C)n4[C@@H](C)[O]31)Br)(Br)Br)(Br)Br)c(C)c(c2C)Br.[C@H]1(C)n2[n]([Fe]3([O]1[Fe]1([n]4c(C)c(c(C)n4[C@H](C)[O]31)Br)(Br)Br)(Br)Br)c(C)c(c2C)Br
• 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: 8.6395 ± 0.0006 Å
• b: 9.7711 ± 0.0007 Å
• c: 15.8621 ± 0.0011 Å
• α: 90°
• β: 103.665 ± 0.001°
• γ: 90°
• Cell volume: 1301.13 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0556
• Residual factor for significantly intense reflections: 0.0341
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No