Information card for entry 7056119

Structure parameters

• Formula: C18 H22 Br2 Cu N8 O3
• Calculated formula: C18 H22 Br2 Cu N8 O3
• SMILES: c1[n](c2n(c3ccccc3n2C)n1)[Cu](Br)([OH2])([n]1cnn2c1n(c1c2cccc1)C)Br.O.O
• Title of publication: Synthesis, magnetic and cytotoxic properties of copper(II) halide complexes with 1,2,4-triazolo[1,5-a] benzimidazoles
• Authors of publication: Lavrenova, Ludmila G.; Kuz'menko, Tatyana A.; Ivanova, Alina D.; Smolentsev, Anton I.; Komarov, Vladislav; Bogomyakov, Artem Stepanovich; Sheludyakova, Lilia A.; Vorontsova, Elena V.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 11
• Pages of publication: 4341 - 4347
• a: 18.028 ± 0.003 Å
• b: 7.2842 ± 0.0012 Å
• c: 17.278 ± 0.002 Å
• α: 90°
• β: 92.963 ± 0.01°
• γ: 90°
• Cell volume: 2265.9 ± 0.6 ų
• Cell temperature: 303 K
• Ambient diffraction temperature: 303 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0666
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1452
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No