Information card for entry 7062941

Structure parameters

• Formula: C18 H16 Cl2 Cu N6
• Calculated formula: C18 H16 Cl2 Cu N6
• SMILES: [Cu]1(Cl)([n]2cccc3c2c2[n]1cccc2cc3)([n]1[nH]ccc1)[n]1[nH]ccc1.[Cl-]
• Title of publication: Research of the influence of anions in complexes [CuPhen(Hpz)2X2] (X = CF3COO−, Otf−, Cl−) on the structure and bioactivity
• Authors of publication: Uvarova, Marina A.; Lutsenko, Irina A.; Shmelev, Maxim A.; Nefedov, Sergey E.; Bekker, Olga B.; Lashkin, Arseniy I.; Shender, Victoria O.; Eremenko, Igor L.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2024
• Journal volume: 48
• Journal issue: 2
• Pages of publication: 717 - 723
• a: 13.2386 ± 0.0014 Å
• b: 8.9177 ± 0.0013 Å
• c: 15.758 ± 0.002 Å
• α: 90°
• β: 95.674 ± 0.008°
• γ: 90°
• Cell volume: 1851.2 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0974
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No