Information card for entry 7060563

Structure parameters

• Formula: C17 H18 Cl2 Cu N4 O
• Calculated formula: C17 H18 Cl2 Cu N4 O
• SMILES: [Cu]1(Cl)(Cl)([n]2c3c4[n]1cccc4ccc3ccc2)[n]1[nH]c(cc1C)C.O
• Title of publication: Biologically relevant unusual cooperative assemblies and fascinating infinite crown-like supramolecular nitrate‒water hosts involving guest complex cations in bipyridine and phenanthroline-based Cu(ii) coordination compounds: antiproliferative evaluation and theoretical studies
• Authors of publication: Sharma, Pranay; Nath, Hiren; Frontera, Antonio; Barcelo-Oliver, Miquel; Verma, Akalesh K.; Hussain, Sahid; Bhattacharyya, Manjit K.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2021
• Journal volume: 45
• Journal issue: 18
• Pages of publication: 8269 - 8282
• a: 9.104 Å
• b: 20.615 Å
• c: 9.627 Å
• α: 90°
• β: 93.58°
• γ: 90°
• Cell volume: 1803.26 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.1149
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No