Information card for entry 2238778

Structure parameters

• Chemical name: Bis[(5-bromopyridin-2-yl)methanolato-κ^2^<i>N</i>,<i>O</i>]copper(II) monohydrate
• Formula: C12 H12 Br2 Cu N2 O3
• Calculated formula: C12 H12 Br2 Cu N2 O3
• SMILES: [Cu]12([n]3c(CO1)ccc(c3)Br)[n]1c(CO2)ccc(c1)Br.O
• Title of publication: Bis[(5-bromopyridin-2-yl)methanolato-κ^2^<i>N</i>,<i>O</i>]copper(II) monohydrate
• Authors of publication: Hamaguchi, Tomohiko; Kawahara, Issei; Ando, Isao
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: m585
• a: 7.1892 ± 0.0009 Å
• b: 7.5438 ± 0.0009 Å
• c: 13.2195 ± 0.0015 Å
• α: 99.338 ± 0.003°
• β: 103.334 ± 0.003°
• γ: 100.4 ± 0.003°
• Cell volume: 670.41 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0552
• Weighted residual factors for all reflections included in the refinement: 0.0769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No