Information card for entry 7021251

Structure parameters

• Formula: C54 H62 B30 Cu6 N8 O0 S6
• Calculated formula: C54 H62 B30 Cu6 N8 S6
• SMILES: [Cu]1234[Cu]5678[Cu]9%10([S]8[C]8%11%12%13[BH]%14%15%16[BH]%17%18%19[C]%208%14([S]6([Cu]6([S]3[C]38%14%21[BH]%22%23%24[C]%25%263([S]27)[BH]237[BH]%27%28%29[BH]%30%14([BH]%148%22[BH]8%28%30[BH]%222%27[BH]%23%253[BH]%24%148%22)[BH]%21%267%29)[n]2c3c7[n]6cccc7ccc3ccc2)[Cu]215[S]4[C]1345[BH]678[C]%14%211([S]92)[BH]129[BH]%228%14[BH]8%147[BH]746[BH]463[BH]5%211[BH]196[BH]874[BH]2%22%141)[BH]12%17[BH]34%18[BH]5%16%19[BH]6%11%15[BH]78%12[BH]%13%201[BH]237[BH]4568)[n]1c2c3[n]%10cccc3ccc2ccc1.[Cu]12([n]3c4c(ccc3)ccc3c4[n]1ccc3)[n]1c3c4[n]2cccc4ccc3ccc1
• Title of publication: A novel polynuclear Cu(i)-sulfur cluster with 1,2-dithiolate-o-carborane ligands as a potential in vitro antitumour agent and its DNA binding properties.
• Authors of publication: Han, Zhong; Jiang, Jin; Lu, Jing; Li, Dacheng; Cheng, Shuang; Dou, Jianmin
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 14
• Pages of publication: 4777 - 4780
• a: 14.4921 ± 0.0012 Å
• b: 17.1266 ± 0.0015 Å
• c: 17.9121 ± 0.0018 Å
• α: 97.906 ± 0.001°
• β: 92.909 ± 0.001°
• γ: 114.878 ± 0.002°
• Cell volume: 3965.6 ± 0.6 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1167
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1741
• Weighted residual factors for all reflections included in the refinement: 0.1995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No