Information card for entry 7055976

Structure parameters

• Formula: C10 H16 Br2 Cl3 Fe N4 O
• Calculated formula: C10 H16 Br2 Cl3 Fe N4 O
• SMILES: Cc1c(Br)c(C)[nH][n]1[Fe](Cl)(Cl)([n]1c(C)c(c(C)[nH]1)Br)([OH2])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: 23.654 ± 0.006 Å
• b: 8.738 ± 0.002 Å
• c: 8.595 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1776.5 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0448
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.082
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No