Information card for entry 4347070

Structure parameters

• Formula: C44 H34 Cl4 N4 O8
• Calculated formula: C44 H34 Cl4 N4 O8
• SMILES: c1(ccc(cn1)C(=O)OCCOC(=O)Cc1c(Nc2c(cccc2Cl)Cl)cccc1)c1ccc(cn1)C(=O)OCCOC(=O)Cc1c(Nc2c(cccc2Cl)Cl)cccc1
• Title of publication: Nonsteroidal Anti-inflammatory-Organometallic Anticancer Compounds.
• Authors of publication: Păunescu, Emilia; McArthur, Sarah; Soudani, Mylène; Scopelliti, Rosario; Dyson, Paul J.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 4
• Pages of publication: 1788 - 1808
• a: 22.264 ± 0.002 Å
• b: 4.6639 ± 0.0004 Å
• c: 23.386 ± 0.002 Å
• α: 90°
• β: 93.066 ± 0.007°
• γ: 90°
• Cell volume: 2424.9 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.116
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1565
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No