Information card for entry 7056475

Structure parameters

• Formula: C18 H21.75 Cl3 Fe N3 O2.5
• Calculated formula: C18 H22.5 Cl3 Fe N3 O2.5
• Title of publication: A new system for cyclohexane functionalization employing iron(III) catalysts and trichloroisocianuric acid
• Authors of publication: Gomes, Clicia; Lube, Leonardo Munaldi; Fernandes, Christiane; Franco, Roberto W. A.; Lamounier Camargos Resende, Jackson Antonio; Horn, Adolfo
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 11498 - 11502
• a: 20.7516 ± 0.0016 Å
• b: 28.169 ± 0.002 Å
• c: 7.3729 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4309.8 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for all reflections: 0.1436
• Residual factor for significantly intense reflections: 0.1213
• Weighted residual factors for significantly intense reflections: 0.2878
• Weighted residual factors for all reflections included in the refinement: 0.2983
• Goodness-of-fit parameter for all reflections included in the refinement: 1.205
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No