Information card for entry 7059445

Structure parameters

• Formula: C15 H11 Cl2 Cu N3
• Calculated formula: C15 H11 Cl2 Cu N3
• SMILES: [Cu]12(Cl)(Cl)[n]3c(c4[n]2c(ccc4)c2[n]1cccc2)cccc3
• Title of publication: Supramolecular and theoretical perspectives of 2,2′:6′,2′′-terpyridine based Ni(ii) and Cu(ii) complexes: on the importance of C‒H⋯Cl and π⋯π interactions
• Authors of publication: Pal, Pampi; Das, Kinsuk; Hossain, Anowar; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 7310 - 7318
• a: 10.6709 ± 0.001 Å
• b: 8.2581 ± 0.0007 Å
• c: 16.0905 ± 0.0016 Å
• α: 90°
• β: 94.686 ± 0.003°
• γ: 90°
• Cell volume: 1413.2 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• 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: 0.0318
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.1103
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No