Information card for entry 7055982

Structure parameters

• Formula: C12 H16 Br4 Fe N4
• Calculated formula: C12 H16 Br4 Fe N4
• SMILES: [Fe]1(Br)(Br)[n]2n(c(c(Br)c2C)C)C(n2[n]1c(C)c(Br)c2C)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: 12.247 ± 0.004 Å
• b: 8.932 ± 0.003 Å
• c: 17.42 ± 0.005 Å
• α: 90°
• β: 91.93 ± 0.003°
• γ: 90°
• Cell volume: 1904.5 ± 1 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0564
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No