Information card for entry 2236562

Structure parameters

• Chemical name: Bromidobis[3-(1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)propionamide- κ<i>O</i>]copper(II) bromide methanol monosolvate
• Formula: C13 H22 Br2 Cu N6 O3
• Calculated formula: C13 H22 Br2 Cu N6 O3
• SMILES: C1(CCn2ccc[n]2[Cu]2([n]3cccn3CCC(N)=[O]2)([O]=1)Br)N.CO.[Br-]
• Title of publication: Bromidobis[3-(1<i>H</i>-pyrazol-1-yl-κ<i>N</i>^2^)propionamide-κ<i>O</i>]copper(II) bromide methanol monosolvate
• Authors of publication: Wagner, Thomas; Hrib, Cristian G.; Lorenz, Volker; Edelmann, Frank T.; Gilje, John W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: m1253 - m1254
• a: 10.5075 ± 0.0004 Å
• b: 12.6951 ± 0.0004 Å
• c: 15.1551 ± 0.0007 Å
• α: 90°
• β: 102.821 ± 0.003°
• γ: 90°
• Cell volume: 1971.19 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0494
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0765
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.208
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes