Information card for entry 7054306

Structure parameters

• Formula: C14 H12 Cl18 Mn N9 O S
• Calculated formula: C14 H12 Cl18 Mn N9 O S
• 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: 14.257 ± 0.002 Å
• b: 16.101 ± 0.002 Å
• c: 19.044 ± 0.003 Å
• α: 104.391 ± 0.002°
• β: 102.766 ± 0.002°
• γ: 111.467 ± 0.002°
• Cell volume: 3697.2 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1573
• Residual factor for significantly intense reflections: 0.0722
• Weighted residual factors for significantly intense reflections: 0.1074
• Weighted residual factors for all reflections included in the refinement: 0.122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No