Information card for entry 4347069

Structure parameters

• Formula: C35 H28 Cl2 N O4 P
• Calculated formula: C35 H28 Cl2 N O4 P
• SMILES: Clc1c(Nc2c(CC(=O)OCCOC(=O)c3ccc(P(c4ccccc4)c4ccccc4)cc3)cccc2)c(Cl)ccc1
• 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: 11.1554 ± 0.0011 Å
• b: 11.5216 ± 0.0012 Å
• c: 12.7533 ± 0.0011 Å
• α: 94.419 ± 0.009°
• β: 90.632 ± 0.008°
• γ: 110.452 ± 0.007°
• Cell volume: 1530 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0455
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No