Information card for entry 7054307

Structure parameters

• Formula: C16 H18 Cl18 Fe N9 O2 S2
• Calculated formula: C16 H18 Cl18 Fe N9 O2 S2
• Title of publication: Halogen-bonded tris(2,4-bis(trichloromethyl)-1,3,5-triazapentadienato)-M(iii) [M = Mn, Fe, Co] complexes and their catalytic activity in the peroxidative oxidation of 1-phenylethanol to acetophenone
• Authors of publication: Shixaliyev, Namiq Q.; Gurbanov, Atash V.; Maharramov, Abel M.; Mahmudov, Kamran T.; Kopylovich, Maximilian N.; Martins, Luísa M. D. R. S.; Muzalevskiy, Vasily M.; Nenajdenko, Valentine G.; Pombeiro, Armando J. L.
• Journal of publication: New J. Chem.
• Year of publication: 2014
• Journal volume: 38
• Journal issue: 10
• Pages of publication: 4807
• a: 10.0591 ± 0.0004 Å
• b: 13.5688 ± 0.0005 Å
• c: 16.6349 ± 0.0006 Å
• α: 79.467 ± 0.001°
• β: 76.064 ± 0.001°
• γ: 75.132 ± 0.001°
• Cell volume: 2112.09 ± 0.14 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0749
• Weighted residual factors for significantly intense reflections: 0.1718
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No