Information card for entry 7003006

Structure parameters

• Formula: C22 H18 Cu O8
• Calculated formula: C22 H14 Cu O8
• SMILES: O.[Cu]12([O]=C3c4c(cccc4O1)C(=O)C(=C3)C)[O]=C1c3c(cccc3O2)C(=O)C(=C1)C.O
• Title of publication: Cytotoxicity of the traditional chinese medicine (TCM) plumbagin in its copper chemistry
• Authors of publication: Chen, Zhen-Feng; Tan, Ming-Xiong; Liu, Li-Min; Liu, Yan-Cheng; Wang, Heng-Shan; Yang, Bin; Peng, Yan; Liu, Hua-Gang; Liang, Hong; Orvig, Chris
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 48
• Pages of publication: 10824 - 10833
• a: 21.576 ± 0.004 Å
• b: 10.0549 ± 0.0018 Å
• c: 9.3266 ± 0.0017 Å
• α: 90°
• β: 109.319 ± 0.003°
• γ: 90°
• Cell volume: 1909.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0829
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1349
• Weighted residual factors for all reflections included in the refinement: 0.1594
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No