Information card for entry 2226824

Structure parameters

• Chemical name: Bromido{<i>N</i>-methyl-<i>N'</i>-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine- κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}(thiocyanato-κ<i>N</i>)copper(II)
• Formula: C11 H15 Br Cu N4 S
• Calculated formula: C11 H15 Br Cu N4 S
• SMILES: [Cu]12(Br)([n]3ccccc3C(=[N]1CC[NH]2C)C)N=C=S
• Title of publication: Bromido{<i>N</i>-methyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}(thiocyanato-κ<i>N</i>)copper(II)
• Authors of publication: Liu, Li-Jun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 8
• Pages of publication: m939
• a: 10.979 ± 0.002 Å
• b: 11.407 ± 0.002 Å
• c: 12.001 ± 0.003 Å
• α: 90°
• β: 109.033 ± 0.002°
• γ: 90°
• Cell volume: 1420.8 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• 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: 0.103
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1175
• Weighted residual factors for all reflections included in the refinement: 0.137
• Goodness-of-fit parameter for all reflections included in the refinement: 0.969
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes