Information card for entry 7706095

Structure parameters

• Formula: C53 H45 Cu N3 P2 S2
• Calculated formula: C53 H45 Cu N3 P2 S2
• SMILES: [Cu]([S]=C(N/N=C/c1c2ccccc2cc2ccccc12)NC)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Copper(I) and silver(I) complexes of anthraldehyde thiosemicarbazone: synthesis, structure elucidation, <i>in vitro</i> anti-tuberculosis/cytotoxic activity and interactions with DNA/HSA.
• Authors of publication: Khan, Ashiq; Paul, Kamaldeep; Singh, Iqubal; Jasinski, Jerry P.; Smolenski, Victoria A.; Hotchkiss, Ethan P.; Kelley, Patrick T.; Shalit, Zachary A.; Kaur, Manpreet; Banerjee, Somesh; Roy, Partha; Sharma, Rekha
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2020
• Journal volume: 49
• Journal issue: 47
• Pages of publication: 17350 - 17367
• a: 9.3567 ± 0.0003 Å
• b: 13.0349 ± 0.0004 Å
• c: 19.9282 ± 0.0007 Å
• α: 87.801 ± 0.003°
• β: 83.782 ± 0.003°
• γ: 84.846 ± 0.002°
• Cell volume: 2405.44 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0594
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.0974
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No