Information card for entry 4307873

Structure parameters

• Formula: C18 H18 Br2 Mn N4
• Calculated formula: C18 H18 Br2 Mn N4
• SMILES: [Mn]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1)(Br)Br
• Title of publication: Origin of the Zero-Field Splitting in Mononuclear Octahedral Dihalide MnII Complexes: An Investigation by Multifrequency High-Field Electron Paramagnetic Resonance and Density Functional Theory
• Authors of publication: Carole Duboc; Thida Phoeung; Samir Zein; Jacques Pécaut; Marie-Noëlle Collomb; Frank Neese
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 4905 - 4916
• a: 9.0109 ± 0.0018 Å
• b: 15.951 ± 0.003 Å
• c: 13.459 ± 0.003 Å
• α: 90°
• β: 96.33 ± 0.03°
• γ: 90°
• Cell volume: 1922.7 ± 0.7 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No