Information card for entry 7228713

Structure parameters

• Formula: C23 H17 Cu N5 O6
• Calculated formula: C23 H17 Cu N5 O6
• SMILES: c1ccc2cccc3c2[n]1[Cu]1([N]3=CC2C(=O)Oc3ccc(cc3C=2O1)C)[n]1cc[nH]c1.N(=O)(=O)[O-]
• Title of publication: Coumarin centered copper(ii) complex with appended-imidazole as cancer chemotherapeutic agents against lung cancer: molecular insight via DFT-based vibrational analysis
• Authors of publication: Usman, Mohammad; Zaki, Mehvash; Khan, Rais Ahmad; Alsalme, Ali; Ahmad, Musheer; Tabassum, Sartaj
• Journal of publication: RSC Adv.
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 57
• Pages of publication: 36056
• a: 8.009 ± 0.005 Å
• b: 8.714 ± 0.005 Å
• c: 29.961 ± 0.005 Å
• α: 90°
• β: 94.39°
• γ: 90°
• Cell volume: 2084.9 ± 1.8 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: 0.0497
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.103
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No