Information card for entry 7055981

Structure parameters

• Formula: C12 H16 Br2 Cl2 Fe N4
• Calculated formula: C12 H16 Br2 Cl2 Fe N4
• SMILES: [Fe]1(Cl)(Cl)[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: 12.1777 ± 0.0013 Å
• b: 8.7316 ± 0.0009 Å
• c: 17.3452 ± 0.0018 Å
• α: 90°
• β: 92.407 ± 0.001°
• γ: 90°
• Cell volume: 1842.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0565
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0952
• Weighted residual factors for all reflections included in the refinement: 0.1018
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No