Information card for entry 7055977

Structure parameters

• Formula: C24 H28 Br8 Cl16 Fe2 N8 O
• Calculated formula: C24 H28 Br8 Cl16 Fe2 N8 O
• SMILES: c1(C)[nH][n]([Fe](O[Fe]([n]2c(C)c(c(C)[nH]2)Br)([n]2c(C)c(c(C)[nH]2)Br)(Br)Br)([n]2c(C)c(c(C)[nH]2)Br)(Br)Br)c(C)c1Br.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)Cl.C(Cl)(Cl)(Cl)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: 19.167 ± 0.017 Å
• b: 19.167 ± 0.017 Å
• c: 16.153 ± 0.015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5934 ± 9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.116
• Residual factor for significantly intense reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.1668
• Weighted residual factors for all reflections included in the refinement: 0.2057
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No