Information card for entry 7244218

Structure parameters

• Formula: C17 H13 Cl2 Cu N7
• Calculated formula: C17 H13 Cl2 Cu N7
• SMILES: [Cu]12(Cl)(Cl)[n]3c(cc(c4n(ccn4)C)cc3c3[n]1ccnc3)c1[n]2ccnc1
• Title of publication: Syntheses, crystal structures and supramolecular assemblies of two Cu(ii) complexes based on a new heterocyclic ligand: insights into C–H⋯Cl and π⋯π interactions
• Authors of publication: Pramanik, Samit; Pathak, Sudipta; Frontera, Antonio; Mukhopadhyay, Subrata
• Journal of publication: CrystEngComm
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 8
• Pages of publication: 1598 - 1611
• a: 7.09 ± 0.0005 Å
• b: 15.0538 ± 0.0011 Å
• c: 16.4613 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1756.9 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0223
• Weighted residual factors for significantly intense reflections: 0.0756
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 0.79
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No