Information card for entry 4347067

Structure parameters

• Formula: C26 H21 Cl2 N3 O2
• Calculated formula: C26 H21 Cl2 N3 O2
• SMILES: Clc1c(Nc2c(CC(=O)OCc3cc(ncc3)c3nccc(c3)C)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: 7.7313 ± 0.0004 Å
• b: 19.2204 ± 0.0019 Å
• c: 15.4838 ± 0.0014 Å
• α: 90°
• β: 92.174 ± 0.006°
• γ: 90°
• Cell volume: 2299.2 ± 0.3 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0809
• Weighted residual factors for all reflections included in the refinement: 0.0914
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No