Information card for entry 2200430

Structure parameters

• Chemical name: Di-μ-hydroxo-bis[(1,1,4,7,7-pentamethyldiethylenetriamine)copper(II)] dibromide acetonitrile solvate
• Formula: C22 H54 Br2 Cu2 N8 O2
• Calculated formula: C22 H54 Br2 Cu2 N8 O2
• SMILES: C1C[N]2(CC[N](C)(C)[Cu]32([N]1(C)C)[OH][Cu]12([N](CC[N]1(CC[N]2(C)C)C)(C)C)[OH]3)C.[Br-].C(#N)C.[Br-].C(#N)C
• Title of publication: A centrosymmetric hydroxo-bridged pentamethyldiethylenetriamine copper(II) complex, {[(pmdeta)Cu(OH)]~2~}^2+^·2Br^{-^}·2MeCN
• Authors of publication: Kickelbick, Guido
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 8
• Pages of publication: m365 - m367
• a: 9.258 ± 0.0005 Å
• b: 10.9165 ± 0.0006 Å
• c: 16.4073 ± 0.0008 Å
• α: 90°
• β: 91.543 ± 0.001°
• γ: 90°
• Cell volume: 1657.6 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for all reflections included in the refinement: 0.0802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes