Information card for entry 7055863

Structure parameters

• Chemical name: [1-methyl-3-carboxymethyl benzimidazolium betaine]2 CuBr2
• Formula: C20 H20 Br2 Cu N4 O4
• Calculated formula: C20 H20 Br2 Cu N4 O4
• SMILES: O=C(O[Cu](OC(=O)C[n+]1cn(c2c1cccc2)C)(Br)Br)C[n+]1cn(c2c1cccc2)C
• Title of publication: Crystal structure and physical properties of 1-methyl-3-(carboxymethyl)benzimidazolium betaine·CuBr2 in crystal and water solution
• Authors of publication: Czekański, Łukasz; Hoffmann, Stanisław K.; Barczyński, Piotr; Gąsowska, Anna; Bregier-Jarzębowska, Romualda; Zalewska, Alina; Goslar, Janina; Ratajczak-Sitarz, Małgorzata; Katrusiak, Andrzej
• Journal of publication: New J. Chem.
• Year of publication: 2016
• Journal volume: 40
• Journal issue: 12
• Pages of publication: 10526
• a: 7.9693 ± 0.0005 Å
• b: 8.4129 ± 0.0005 Å
• c: 9.1302 ± 0.0005 Å
• α: 68.058 ± 0.005°
• β: 85.402 ± 0.005°
• γ: 71.258 ± 0.006°
• Cell volume: 537.13 ± 0.06 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0398
• Residual factor for significantly intense reflections: 0.029
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0722
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No