Information card for entry 2213276

Structure parameters

• Chemical name: [(4RS,7SR)-1-(1H-Benzimidazol-2-ylmethyl-κN^3^)-1,4,7-triazacyclononane- κ^3^N]bromidocopper(II) bromide
• Formula: C14 H21 Br2 Cu N5
• Calculated formula: C14 H21 Br2 Cu N5
• SMILES: [Cu]123(Br)[N]4(CC[NH]1CC[NH]2CC4)Cc1[n]3c2c(cccc2)[nH]1.[Br-]
• Title of publication: [(4<i>RS</i>,7<i>SR</i>)-1-(1<i>H</i>-Benzimidazol-2-ylmethyl-κ<i>N</i>^3^)-1,4,7-triazacyclononane-κ^3^<i>N</i>]bromidocopper(II) bromide
• Authors of publication: Li, Qing-Xiang; Bing-Zhong He; Jun-Yun Shen; Hai-Yan Xiao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 5
• Pages of publication: m1482 - m1483
• a: 19.525 ± 0.002 Å
• b: 7.939 ± 0.0009 Å
• c: 11.2702 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1747 ± 0.3 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0431
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0763
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mokα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes