Information card for entry 7038989

Structure parameters

• Formula: C14 H13 Br Cu N4 S
• Calculated formula: C14 H13 Br Cu N4 S
• SMILES: c1cccc2C(c3ccccc3)=[N]3[Cu]([n]12)(S/C(N3)=N/C)Br
• Title of publication: Four Cu(ii) complexes based on antitumor chelators: synthesis, structure, DNA binding/damage, HSA interaction and enhanced cytotoxicity.
• Authors of publication: Liu, Ya-Hong; Li, Ang; Shao, Jia; Xie, Cheng-Zhi; Song, Xue-Qing; Bao, Wei-Guo; Xu, Jing-Yuan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 19
• Pages of publication: 8036 - 8049
• a: 9.6615 ± 0.0019 Å
• b: 11.803 ± 0.002 Å
• c: 15.561 ± 0.003 Å
• α: 110.4 ± 0.03°
• β: 93.32 ± 0.03°
• γ: 109.26 ± 0.03°
• Cell volume: 1539.8 ± 0.7 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: 0.1465
• Residual factor for significantly intense reflections: 0.1162
• Weighted residual factors for significantly intense reflections: 0.3408
• Weighted residual factors for all reflections included in the refinement: 0.3516
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No