Information card for entry 2239912

Structure parameters

• Chemical name: {2-[({2-[(2-Aminoethyl)amino]ethyl}imino)methyl]phenolato}aquacopper(II) bromide
• Formula: C11 H18 Br Cu N3 O2
• Calculated formula: C11 H18 Br Cu N3 O2
• SMILES: [Cu]123(Oc4c(cccc4)C=[N]1CC[NH]2CC[NH2]3)[OH2].[Br-]
• Title of publication: Crystal structure of {2-[({2-[(2-aminoethyl)amino]ethyl}imino)methyl]phenolato}aquacopper(II) bromide
• Authors of publication: Plyuta, Nataliya I.; Rusanova, Julia A.; Petrusenko, Svitlana R.; Omelchenko, Irina V.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: m330 - m331
• a: 9.2226 ± 0.0011 Å
• b: 14.0333 ± 0.0013 Å
• c: 10.9206 ± 0.0011 Å
• α: 90°
• β: 102.355 ± 0.011°
• γ: 90°
• Cell volume: 1380.6 ± 0.3 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: 0.114
• Residual factor for significantly intense reflections: 0.0523
• Weighted residual factors for significantly intense reflections: 0.0822
• Weighted residual factors for all reflections included in the refinement: 0.0965
• Goodness-of-fit parameter for all reflections included in the refinement: 0.953
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes