Information card for entry 7055983

Structure parameters

• Common name: EVG042
• Formula: C10 H16 Cl5 Fe N4 O
• Calculated formula: C10 H16 Cl5 Fe N4 O
• SMILES: c1(c(c(C)[nH][n]1[Fe](Cl)([n]1c(c(c(C)[nH]1)Cl)C)([OH2])(Cl)Cl)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: 24.487 ± 0.003 Å
• b: 8.7651 ± 0.001 Å
• c: 8.5302 ± 0.001 Å
• α: 90°
• β: 110.281 ± 0.003°
• γ: 90°
• Cell volume: 1717.3 ± 0.4 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0848
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.239
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No