Information card for entry 7220891

Structure parameters

• Chemical name: AD_DD_21_Ni Complex
• Formula: C34 H28 N2 Ni O6 S2
• Calculated formula: C34 H28 N2 Ni O6 S2
• 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: 8.146 ± 0.0016 Å
• b: 11.425 ± 0.002 Å
• c: 17.576 ± 0.004 Å
• α: 76.635 ± 0.017°
• β: 83.429 ± 0.017°
• γ: 72.903 ± 0.017°
• Cell volume: 1519.2 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2339
• Residual factor for significantly intense reflections: 0.1013
• Weighted residual factors for significantly intense reflections: 0.1476
• Weighted residual factors for all reflections included in the refinement: 0.2041
• Goodness-of-fit parameter for all reflections included in the refinement: 1.102
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No