Information card for entry 7220892

Structure parameters

• Chemical name: AD_DD_21_Co Complex
• Formula: C36 H32 Cl4 Co N2 O6 S2
• Calculated formula: C36 H32 Cl4 Co N2 O6 S2
• SMILES: c1cccc2c1C1O[Co]345([n]6c([C@H](C=1C(=O)O2)[S]4CC)cccc6)[n]1c([C@@H](C2=C(c4ccccc4OC2=O)O3)[S]5CC)cccc1.C(Cl)Cl.C(Cl)Cl
• Title of publication: One-pot synthesis of functionalized 4-hydroxy-3-thiomethylcoumarins: Detection and discrimination of Co2+ and Ni2+ ions
• Authors of publication: Khan, Abu Taleb; Dar, Ajaz Ahmad; Hussain, Sameer; Dutta, Debasish; Iyer, Parameswar K.
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 8.3365 ± 0.0006 Å
• b: 11.1277 ± 0.0008 Å
• c: 11.2945 ± 0.0008 Å
• α: 82.838 ± 0.005°
• β: 69.409 ± 0.004°
• γ: 73.262 ± 0.004°
• Cell volume: 938.94 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0615
• Residual factor for significantly intense reflections: 0.0491
• Weighted residual factors for significantly intense reflections: 0.1421
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No